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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

adjusttext

A small library for automatically adjustment of text position in matplotlib plots to minimize overlaps.

asap

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

bestpractices

Things that you should (and should not) do in your Materials Informatics research.

bingqingcheng.github.io

cace

cacefit

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.

compute-heat-conductivity

SI for the paper "Computing the Heat Conductivity of Fluids from Density Fluctuations"

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.

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"

cosmo-tools

Scripts, jupyter nbs, and general helpful stuff from COSMO by COSMO

data-format-conversion-scripts

a collection of scripts that convert between common file formats used in MD/DFT simulations

dftbplus

DFTB+ general package for performing fast atomistic simulations

dmol-book

Deep learning for molecules and materials book

highp-ch

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

highp-ice

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

human-intuition

i-pi

i-PI: a universal force engine

ice-in-water

jax-md

Differentiable, Hardware Accelerated, Molecular Dynamics

linear-regression-benchmarks

Data sets used for linear regression benchmarks

mace

MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.

machine-learning-book

Code Repository for Machine Learning with PyTorch and Scikit-Learn

machine-learning-for-physicists

Code for "Machine Learning for Physicists 2020" lecture series

mapping-the-space-of-materials-and-molecules

matminer

Data mining for materials science

ml-in-chemistry-101

The course materials for "Machine Learning in Chemistry 101"

mlp-highp-h

mu-adsorption