Manas Sharma

VASP-tutorial. Introductory course on the Vienna Ab Initio Simulation Package (VASP) given by Dr. Federico Dattila at the Institute of Chemical Research of Catalonia (ICIQ) during September 2021.

q-vSZPs. Basis set files for the q-vSZPs basis set and its non-adaptive variant (qavg-vSZPs) together with guidelines how to use them.

streamlit-login. Python

ecp_integral. C++

atom-dft-mlxc. Finite-element single-atom DFT solver and density descriptor toolkit for machine-learned exchange-correlation research

simple-dftd3. Library first implementation of the D3 dispersion correction

dimenet. DimeNet and DimeNet++ models, as proposed in "Directional Message Passing for Molecular Graphs" (ICLR 2020) and "Fast and Uncertainty-Aware Directional Message Passing for Non-Equilibrium Molecules" (NeurIPS-W 2020)

Equivariant-Graph-Neural-Networks. Implementation of Geometrically Equivariant Graph Neural Networks (GNNs) in PyTorch.

Bandformer. Implementation of Graph Transformer Networks for Accurate Band Structure Prediction: An End-to-End Approach

SchNet. SchNet - a deep learning architecture for quantum chemistry

BGML. Automatic Prediction of Band Gaps of Inorganic Materials using Machine Learning

G-SchNet. G-SchNet - a generative model for 3d molecular structures

mace_e3nn_new. MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.

flashmd. A universal ML model to predict molecular dynamics trajectories with long time steps

tnt. A lightweight library for PyTorch training tools and utilities

TSENN. Implementation of Accurate Prediction of Tensorial Properties via an Equivariant Neural Network (TSENN)

cace. Python

tce-lib. tensor cluster expansion

Band-gap-predication. Jupyter Notebook

alignn. Atomistic Line Graph Neural Network https://scholar.google.com/citations?user=9Q-tNnwAAAAJ https://www.youtube.com/@dr_k_choudhary

crystal-gnn. A Benchmarking Framework for Crystal GNNs

GNN_prediction. Structural and electronic property prediction based on graph neural network

awesome-matchem-datasets. Python

orb-models. ORB forcefield models from Orbital Materials

tace. Tensor Atomic Cluster Expansion

MatRIS. This repository contains the official PyTorch implementation of MatRIS.

fromage. Framework for Molecular Aggregate Excitation

metatomic. Atomistic machine learning models you can use everywhere for everything

metatrain. Train, fine-tune, and manipulate machine learning models for atomistic systems

upet. Universal machine-learning models for advanced atomistic simulations

openmm-ml. High level API for using machine learning models in OpenMM simulations

Nook-iin. Programa de Tesis, determina celdas primitivas para heteroestructuras 2D multicapa

matcalc. A python library for calculating materials properties from the PES

DeepH-pack. Deep neural networks for density functional theory Hamiltonian.

libECP. calculation of effective core potential (ECP) integrals in quantum chemistry codes

libgtoint. An analytical GTO integral library for C and Fortran

moseca. A Streamilt web app for music source separation & karaoke

Streamlit-Authenticator. A secure authentication module to manage user access in a Streamlit application.

mace-md. Python

absolv. Absolute solvation free energy calculations with OpenFF and OpenMM

fep_tutorial. Rich Text Format

dscribe. DScribe is a python package for creating machine learning descriptors for atomistic systems.

GPy. Gaussian processes framework in python

mace-foundations. MACE foundation models (MP, OMAT, mh-1)

atomistica. Atomistica is a library of interatomic potentials that is compatible with ASE and LAMMPS

espresso. Compiled binaries and sources of Quantum ESPRESSO, redistributed by AdvanceSoft Corp.

lammps. Compiled binaries and sources of LAMMPS, redistributed by AdvanceSoft Corp.

tad-dftd3. PyTorch Autodiff DFT-D3 Implementation.

pydft. Python-based localized-orbital Density Functional Theory code for educational purposes.

pyquante2. Python Quantum Chemistry Reloaded. This is a rewrite of the standard PyQuante program to clean up things that have been nagging me.

qcint. An optimized libcint branch for X86 architecture

libint. Libint: high-performance library for computing Gaussian integrals in quantum mechanics

tad-libcint. PyTorch-based C-Interface for Integrals.

flashTP. Torch-native C++/CUDA library to accelerate tensor-product layers in MLIPs

hip. HIP: Hessians with Interatomic Potentials

ASL. Academic Software License

g-xtb. Development versions of the g-xTB method. Final implementation will not happen here but in tblite (https://github.com/tblite/tblite).

xtb. Semiempirical Extended Tight-Binding Program Package

xtb_ase. A fully featured ASE calculator for xTB

tblite. Light-weight tight-binding framework

xtb-python. Python API for the extended tight binding program package

Website_Files_for_PyFock. Files related to the website of PyFock

streamlit-bg-video-demo. A demo app showing how to add a video to the backgound of your Streamlit app!

PyFock. An efficient and fully parallelized pure python DFT and electronic structure code with GPU acceleration through just-in-time compilation

PyFock-GUI. A streamlit web application for running PyFock interactively on the web or your own PC.

Continous-Symmetry-Operation-Measure-Program. A program to evaluate the point group symmetry of a coordination structure.

pyDFTD3. Python version of Grimme's D3-dispersion correction for compchem inputs/outputs

torch-dftd. pytorch implementation of dftd2 & dftd3 (not actively maintained)

symmetrix. C++

torch-sim. Torch-native, batchable, atomistic simulations.

skala. Skala exchange-correlation functional

Adaptive-VQE. Python

MACE. MACE, a Machine-learning Approach to Chemistry Emulation

Orbital-adapted-VQE-demo. Variational quantum eigensolver (VQE) with top-level basis set optimization for electronic structure.

QuantumChemistryQiskit. Tutorials of Quantum Chemistry in Quantum Computers using Qiskit

vmd_diffusion_coefficient. Computing Diffusion Coefficients in Macromolecular Simulations: The Diffusion Coefficient Tool for VMD

Polypy. polypy - Analysis Tools for Solid State Molecular Dynamics and Monte Carlo Trajectories

packmol. Packmol - Initial configurations for molecular dynamics simulations

William_CI. calculate the integrals matrix

reuse-tool. This is a mirror of https://codeberg.org/fsfe/reuse-tool

byteqc. Cuda

streamlit. Streamlit — A faster way to build and share data apps.

pdoc. API Documentation for Python Projects

pdoc. 🐍 ➡️ 📜 Auto-generate API documentation for Python projects

awesome-materials-informatics. Curated list of known efforts in materials informatics, i.e. in modern materials science

playground. A Streamlit application to play with machine learning models directly from the browser

Fortran_Davidson. Davidson eigensolver implemented in Fortran

sella. A Python software package for saddle point optimization and minimization of atomic systems.

qgss-2025. Labs for QGSS 2025. Lectures notes can be found in a separate repo: https://github.com/qiskit-community/qgss-2025-lecture-notes

glass. Digital Mind Extension

graphRC. Internal Coordinate Analysis of Vibrational Modes from QM Calculations.

chemprop. Message Passing Neural Networks for Molecule Property Prediction

typing-simulator. VSCode Extension: Simulates typing for use in presentations or live video recordings. Typing from file or clipboard, with auto typing mode or manual typing mode.

gemini-cli. An open-source AI agent that brings the power of Gemini directly into your terminal.

Model-Compression-Papers. Papers for deep neural network compression and acceleration

graph-pes. train and use graph-based ML models of potential energy surfaces

augment-atoms. dataset augmentation for atomistic machine learning

mace-off. MACE-OFF23 models

torch-molecule. torch-molecule is a deep learning package for molecular discovery, designed with an sklearn-style interface for property prediction, inverse design and representation learning.

mlip. Library for efficient training and application of Machine Learning Interatomic Potentials (MLIP)

mattersim. MatterSim: A deep learning atomistic model across elements, temperatures and pressures.

SevenNet. SevenNet - a graph neural network interatomic potential package supporting efficient multi-GPU parallel molecular dynamics simulations.

standford-machine-learning. Machine learning problem sets from Stanford University's Machine Learning course on Coursera

mace-layer. Higher order equivariant graph neural networks for 3D point clouds

Gradient-Free-Optimizers. Lightweight optimization with local, global, population-based and sequential techniques across mixed search spaces

POSCAR3D. POSCAR3D is a 3D visualization tool for POSCAR files, offering realistic atom rendering based on van der Waals radii. Developed for researchers and students, it provides an interactive way to explore molecular structures with ease.

pythonnet. Python for .NET is a package that gives Python programmers nearly seamless integration with the .NET Common Language Runtime (CLR) and provides a powerful application scripting tool for .NET developers.

qml_workshop_intro. This workshop provides an introduction to Quantum Machine Learning using PennyLane and PyTorch, with hands-on exercises and take-home challenges. The workshop includes four practical sessions that cover the QML concepts, models, and techniques.

AdsorbDiff. [ICML'24] Adsorbate Placement via Conditional Denoising Diffusion

Yolo-Interface-using-Streamlit. A web interface for real-time yolo inference using streamlit. It supports CPU and GPU inference, supports both images and videos and uploading your own custom models.

mse_142_cr. A course reader for a UG quantum mechanics class at Stanford University

CHat. Shell

allegro-pol. Allegro-pol extends the Allegro architecture to model the electric response of materials

chronusq_public. The public repository of the Chronus Quantum (ChronusQ) Software Package

davidson. davidson iterative diagonalizer

davidson_algorithm. Attempt at python code doing Davidson iterative Eigenvalue solver

autoadsorbate. Chemical intuition for surface science in a package.

GANSU. GPU Accelerated Numerical Simulation Utility for Quantum Chemistry

spectra. A header-only C++ library for large scale eigenvalue problems

Quantum-Espresso-Tutorial-2019-Projects. Gnuplot

phononwebsite. Visualise lattice vibrations

grace-tensorpotential. GRACE models and gracemaker (as implemented in TensorPotential package)

materials_discovery. Jupyter Notebook

turbomoleio. Turbomoleio is a python package containing a set of tools for the generation of inputs and parsing of outputs for the TURBOMOLE quantum chemistry package.

symd. N-Dimensional MD engine with symmetry group constraints written in C

nequip-input-files. Input files for Batzner, S., Musaelian, A., Sun, L., Geiger, M., Mailoa, J. P., Kornbluth, M., ... & Kozinsky, B. (2021). E(3)-equivariant graph neural networks for data-efficient and accurate interatomic potentials. arXiv preprint arXiv:2101.03164.

fairchem. FAIR Chemistry's library of machine learning methods for chemistry

defectpl. A unified package for post-processing optical properties of point defects from first principles calculation.

iisc-ml-school. Materials for the ML schools at IISC 2025

geometric-gnns. List of Geometric GNNs for 3D atomic systems

sod. Site-Occupancy Disorder (SOD)

Engine. QM package

Bloqade.jl. Package for the quantum computation and quantum simulation based on the neutral-atom architecture.

QuSpin. A python wrapper for doing ED calculations on many-body systems

lattice_matcher. Software for calculating epitaxial lattice matches considering symmetries of different crystal systems

OgreInterface. Package for creating and optimizing lattice matched and domain matched epitaxial interfaces.

ElectronicLatticeMatch. Heteroepitaxial lattice matching for electronic applications.

DECIMER-Image_Transformer. DECIMER Image Transformer is a deep-learning-based tool designed for automated recognition of chemical structure images. Leveraging transformer architectures, the model converts chemical images into SMILES strings, enabling the digitization of chemical data from scanned documents, literature, and patents.

DECIMER-Image-to-SMILES. The repository contains the network and the related scripts for encoder-decoder based Chemical Image Recognition

Image2Smiles. Given an image of a molecule create a smiles or mol represenatation.

ImageMol. ImageMol is a molecular image-based pre-training deep learning framework for computational drug discovery.

openqp. The main repository of Open Quantum Platform (OpenQP) maintained by Choi Group at KNU.

VASPIN_GEN. A script to generate VASP input files including INCAR, KPOINTS, POTCAR and vasp_job.sh script.

kpath. Python script for generating points of high symmetry in band structure calculation. Currently this code supports Quantum Espresso

spglib. C library for finding and handling crystal symmetries

AIMNet2. DEPRECATED — migrated to isayevlab/aimnetcentral

atomate2. atomate2 is a library of computational materials science workflows

VASP-GUI. A web app to help create POSCAR and INCAR files for VASP

ase_tools. Python

structureFactorFreud. Simple Python codes for calculating the structure factor (and 3-D RDF) from lammps trajectory files, using the package freud

SPARC. Simulation Package for Ab-initio Real-space Calculations

STRONG. String Representations of Nanopore Geometry in 2D Materials

PB-LJ. Poisson-Boltzmann theory of electrical double layers with van der Waals and soft repulsive interactions

datasets_and_databases_4_MLPs. Jupyter Notebook

NequIP-MLP. Molecular Dynamics with NeQUIP Machine Learning Potential Package

NequIP-Tutorial. Jupyter Notebook

mace-tutorials. Collection of tutorials to use the MACE machine learning force field.

mace. MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.

flare. An open-source Python package for creating fast and accurate interatomic potentials.

allegro. Allegro is a code for building highly scalable E(3)-equivariant interatomic potentials

qulacs-visualizer. qulacs-visualizer is a quantum circuit drawing library for qulacs.

VASPsol. Solvation model for the plane wave DFT code VASP.

VASPsol. Fortran

QMatSuite. Quantum Visualization Interacting Toolkit for Ab-initio Simulations

MOCVD-Model-MoS2. Fully Ab Initio Mechanism of Shape and Size Evolution During the Chemical Vapor Deposition of MoS2 Monolayers

cif2cell-lammps. Python

Lammps-Data-File-Generator. Generate data file for lammps using force field and a POSCAR (VASP) like input file.

polymer_metal_interface. Provides some useful information and the LAMMPS input files to model a polymer-metal interface.

FreeEnergyLAMMPS. Examples demonstrating how to reproduce the results in the paper.

LAMMPS_Examples. Examples LAMMPS simulations to generate thermodynamic properties of simple molecular models

lammps-input-files. LAMMPS inputs and data files

pair_nequip. Deprecated - see `pair_nequip_allegro`

nequip. NequIP is a code for building E(3)-equivariant interatomic potentials

lammps-tutorials. LAMMPS tutorials for Beginners

pair_potentials. A tutorial on how to create LAMMPS-style pair potentials and use them in combination with GAP potentials to run MD simulations.

lammpstutorials-inputs. LAMMPS input from lammpstutorials.github.io

fftool. Tool to build force field input files for molecular simulation

tutorials. Yambo Tutorials

lammps. Public development project of the LAMMPS MD software package

deepmd-kit. A deep learning package for many-body potential energy representation and molecular dynamics

trexio. TREX I/O library

GTH. Scala

pyGWBSE. python workflow for GW-BSE calculation

ZLUDA. CUDA on non-NVIDIA GPUs

supervision. We write your reusable computer vision tools. 💜

QPanda-2. QPanda 2 is an open source quantum computing framework developed by OriginQC that can be used to build, run, and optimize quantum algorithms.

OpenFermion. Python package for compiling and analyzing quantum algorithms to simulate electronic structures.

qiskit-community-tutorials. A collection of Jupyter notebooks developed by the community showing how to use Qiskit

textbook. Source content for the Qiskit Textbook

VQE. A python module and example scripts to perform molecular simulationts with the variational quantum eigensolver (VQE)

adapt-vqe. ADAPT-VQE simulation code

Nbed. Python package to reduce the qubit requirements of quantum simulation by embedding into DFT.

numpy_MD. Jupyter Notebook

qc2. Facilitate the orchestration of quantum chemistry applications on quantum computers

HF_Gradient. Jupyter Notebook

Cube_Suite. A streamlit web GUI to process and manipulate cube files generated by quantum chemistry programs and powered by the Cube Toolz python library (https://github.com/funkymunkycool/Cube-Toolz)

prism. Python implementation of electronic structure theories for simulating spectroscopic properties

MolTaut. MolTaut, a tool for the rapid generation of favorable states of drug-like molecules in water

p4est. The "p4est" forest-of-octrees library

marimo. A reactive notebook for Python — run reproducible experiments, query with SQL, execute as a script, deploy as an app, and version with git. Stored as pure Python. All in a modern, AI-native editor.