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

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

MLP-highP-H

Jupyter Notebook

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

Jupyter Notebook

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.

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/ab-initio-thermodynamics-of-water

BingqingCheng

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