Anders Steen Christensen

libsimdmath. C++ library of fast, approximate math functions, primarily for Intel AVX2.

python-intro. Jupyter Notebooks for Python Introduction, University of Basel, May 2020

goptimizer. Tool to use the Gaussian 09 geometry optimizer with energy and force supplied by an external program.

mcdock. McDock: Simple Monte Carlo docking algorithm in C++

auto-ts. Template-directed automatic generation of transition state structures.

check-sdf. Script to correct connectivity in SDF files via NBO calculations

errorlearn. ML implementation find errors in molecular-mechanics force fields and semi-empirical QM methods.

ml-intro. Jupyter Notebooks for ML Intro, University of Basel, May 2020

ml-dftb3. A Machine-Learning Augmented DFTB3 Method

fml. Some optimized functions for machine learning, primarily written using OMP parallel F2PY wrappers and parallel MKL calls.

libopenmndo. Open-sourced library for semi-empirical MNDO integrals.

qml-ase. ASE interface for QML

qmepa890. QM calculated proton affinities of 890 molecules from the QM7 database

dftb3-delta-machine. Simple Kernel Ridge Regression to calculate PBE0/def2-TZVP energies from DFTB3 calculation. Kernel is written in OpenMP parallel F90, yo.

ls1-mardyn. Ls1 Mardyn source code

kernelforge. Optimized kernels for ML

pymopac. Python interface for MOPAC2016

boss-representation. Bags of spatial spectra (BOSS); a continuous, differentiable two- and three-body ML representation for molecules

beamer-gif. Example of how to embed gifs/videos into latex beamer

mkl-discover. Python module to check if libmkl_rt.so is installed.

dftbfit. Framework for Bayesian inference of DFTB parameters using DFTB+.

pymndo99. Python interface for Walter Thiel's MNDO99

mfls. Make Fortran Less Sucky(tm)

phd-thesis. PhD Thesis // Inferential Protein Structure Determination Using Chemical Shifts

jamess. Jimmy's and Anders' Modular Electronic Structure Software

pauli-se. Short program to calculate Pauli-repulsion between hydrogen atoms (based on a semi-empirical approximation)

charmm36. CHARMM36/EEF1-SB force fields for PHAISTOS

esp32-airquality. Repo for arduino-ide project for ESP32 serving airquality data via HTTP

dftd3-wrapper. Wrapper for Stephan Grimme's DFT-D3 program (for easy interface to QM programs).

nucff. Simple coulombic force field for point charges in Python

myrpg. Python/pygame based ARPG (will probably never be finished ever)

cpe-source. Chemical Potential Equalization // DFTB source code

cpe-gradient-latex. Derivation of the DFTB3/CPE gradient.

wrapparrep. Wrapper to run MD and MC Parallel Replica dynamics.

data-upload. Air quality data uploaded

fep-ml. Free-Energy Perturbation with FML

PKM. 个人知识管理

qmlmpi. Test for mpi/scalapack with f2py and QML.

charmm-dftb-py. Wrapper for running DFTB calculations with CHARMM