Discover BingqingCheng/Compute-absolute-Gibbs-free-energy Open Source

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BingqingCheng

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

ASAP

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

Python

144

ML-in-chemistry-101

The course materials for "Machine Learning in Chemistry 101"

Jupyter Notebook

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

Jupyter Notebook

MLP-highP-H

Jupyter Notebook

Mapping-the-space-of-materials-and-molecules

Jupyter Notebook

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

Jupyter Notebook

ice-in-water

HTML

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"

Liquid

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"

Jupyter Notebook

highp-ch

Data repository for the paper "Diamond formation from hydrocarbon mixtures in planets"

Python

human-intuition

Python

BingqingCheng.github.io

HTML

superionic-water

Mathematica

TiO2-water

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"

Tcl

linear-regression-benchmarks

Data sets used for linear regression benchmarks

Jupyter Notebook

nn-water-phase-diagram

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

Mathematica

BingqingCheng/Compute-absolute-Gibbs-free-energy

BingqingCheng

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