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ASAP
ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.ML-in-chemistry-101
The course materials for "Machine Learning in Chemistry 101"ab-initio-thermodynamics-of-water
โAb initio thermodynamics of liquid and solid waterโ Bingqing Cheng, Edgar A. Engel, Jรrg Behler, Christoph Dellago and Michele CeriottiMLP-highP-H
Mapping-the-space-of-materials-and-molecules
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.S0
Data repository for "Computing chemical potentials of solutions from structure factors"ice-in-water
highP-ice
SI data for "Same and interconvertible high-pressure ice phases"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.TiO2_random_search_pattern_recognition
Supplementary materials for "Predicting the phase diagram of titanium dioxide with random search and pattern recognition"highp-ch
Data repository for the paper "Diamond formation from hydrocarbon mixtures in planets"BingqingCheng.github.io
superionic-water
TiO2-water
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"linear-regression-benchmarks
Data sets used for linear regression benchmarksnn-water-phase-diagram
The supplementary information and data sets of the paper "Quantum-mechanical exploration of the phase diagram of water"Love Open Source and this site? Check out how you can help us