faradaymahe

best-of-atomistic-machine-learning

🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.

manim

Animation engine for explanatory math videos

beautiful-atoms

Python module for drawing and rendering beautiful atoms and molecules using Blender.

nma

Normal Mode Analysis for Macromolecules

paper_boltzmann_generators

FPTE

The FPTE package is a collection of tools for finite pressure temperature elastic constants calculation. Features include, but are not limited to stress-strain method for getting second order elastic tensors using DFT package VASP as well as, ab initio molecular dynamic method for temperature dependent elastic constatns. The package is free and open-source, available on Github.

cluspand

cluster expansion

raman-fitting

cluster-expansion

CuPd cluster expansion calculations

thesis

fireworks

The Fireworks Workflow Management Repo.

scikit-learn

scikit-learn: machine learning in Python

btoms

Bayesian optimization for atomic systems.

CatKit

General purpose tools for high-throughput catalysis

chgnet

Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov

share

Matformer

Official code for Periodic Graph Transformers for Crystal Material Property Prediction (NeurIPS 2022)

mace

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

Vasp-PV

A shell script for calculating many interesting materials' parameters for photovoltaic applications, includng Band gap, polarisation

machine-learning-for-trading

Code for Machine Learning for Algorithmic Trading, 2nd edition.

Machine-Learning-Notebooks

The full collection of Jupyter Notebook labs from Andrew Ng's new Machine Learning Specialization.

lammps_vscode

VSCODE extension for language support of LAMMPS scripts

Electron-phonon-coupling

Calculation of the electron-phonon coupling in metals within the simplest jelly model

Spin-Texture-VASP