Bingqing Cheng

ASAP. ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.

cace. Python

ML-in-chemistry-101. The course materials for "Machine Learning in Chemistry 101"

ab-initio-thermodynamics-of-water. “Ab initio thermodynamics of liquid and solid water” Bingqing Cheng, Edgar A. Engel, JÖrg Behler, Christoph Dellago and Michele Ceriotti

Compute-absolute-Gibbs-free-energy. This repository contains detailed instructions, input files and data analysis Jupyter notebooks for performing free energy calculations using the thermodynamic integration method.

cace-lr-fit. Jupyter Notebook

LES-BEC. Python

MLP-highP-H. Jupyter Notebook

TiO2-water. Jupyter Notebook

Mapping-the-space-of-materials-and-molecules. Jupyter Notebook

S0. Data repository for "Computing chemical potentials of solutions from structure factors"

ice-in-water. HTML

cacefit. Python

machine-learning-for-physicists. Code for "Machine Learning for Physicists 2020" lecture series

cace-rm. Jupyter Notebook

superionic-water. Mathematica

TiO2_random_search_pattern_recognition. Supplementary materials for "Predicting the phase diagram of titanium dioxide with random search and pattern recognition"

compute-heat-conductivity. SI for the paper "Computing the Heat Conductivity of Fluids from Density Fluctuations"

neural-network-potential-for-water-revPBE0-D3. Neural network potential(s) for bulk ice and liquid water, including the training sets, benchmarks, examples on how to use, etc.

mu-adsorption. Pascal

Compute-Tolman-length-4-solid-liquid-interfaces. The LAMMPS input files and data analysis scripts used in the paper "Communication: Computing the Tolman length for solid-liquid interfaces"

highP-ice. SI data for "Same and interconvertible high-pressure ice phases"

highp-ch. Data repository for the paper "Diamond formation from hydrocarbon mixtures in planets"

pt-electrolyte. Python

nn-water-phase-diagram. The supplementary information and data sets of the paper "Quantum-mechanical exploration of the phase diagram of water"

solubility. Jupyter Notebook

BingqingCheng.github.io. HTML

compute-interface-mobility. How fast the interface between two phases can move enters the nucleation rate. Here we provide an example of how to compute the interface mobility using a stochastic model. Jupyter notebook included.

human-intuition. Python

linear-regression-benchmarks. Data sets used for linear regression benchmarks