Python Materials Genomics (pymatgen) is a robust materials analysis code that defines core object representations for structures and molecules with support for many electronic structure codes. It i…

A collection of design patterns/idioms in Python

Interatomic potential creating using DFT training data.

Deep neural network architecture for interatomic potentials

Benchmark Suite for Machine Learning Interatomic Potentials for Materials

Coarse-graining potentials from atomistic references made easy

Automatically differentiable atomistic potentials for molecular simulations

Atomic interaction potentials based on artificial neural networks

ANI-1 neural net potential with python interface (ASE)

Julia Library for Interatomic Potentials

The deep potential generator to generate a deep-learning based model of interatomic potential energy and force field

Репозиторий курса "Введение в машинное обучение" в Техносфере

atomic mod

Yet another cloud computing scheduler for the high-throughput cloud scientific simulations

Utilities for ab initio modeling suite CRYSTAL, developed in Turin University

Very fast parser for the XML logs produced with the VASP, Vienna Ab initio Simulation Package

Open Babel is a chemical toolbox designed to speak the many languages of chemical data.

Grain Boundary Geometry Builder

2D and 3D Voronoi tessellations: a python entry point for the voro++ library

Regional climate model post-processing repository for ICTP SMR2574 activity

Lennard-Jones MD code in C for teaching purposes

Google Drive API test

Siesta help scripts