Processing VASP input files, only POSCAR currently.

An example script to perform small-cell active learning with Moment Tensor Potentials and Quantum Espresso.

Synergistic Optimization of magnetic systems with DeepSPIN method and lammps framework.

scripts to post process vasp output to get the COHP, -ICOHP, and DOS using LOBSTER software

Equitrain: A Unified Framework for Training and Fine-tuning Machine Learning Interatomic Potentials

Grand canonical optimization of grain boundary phases.

Torch-native, batchable, atomistic simulation

A graph neural network for high-entropy alloys.

A comprehensive numerical framework for analyzing thermal and thermodynamic properties in crystalline insulators and semiconductors

A DFT MC framework to search for stable configuration of high-entropy materials

This is a repo that has a collection of codes to parse and train QM data for MLFF training

A unified package for post-processing optical properties of point defects from first principles calculation.

ab initio multiscale modeling of ferroelectric PbTiO3

Useful scripts for use with the outputs of VASP 6 (or LAMMPS) MLFF

An MCP-compatible server providing atomistic simulation capabilities through ASE, pymatgen, etc.

CatBench - Benchmark Framework for Machine Learning Interatomic Potentials in Adsorption Energy Predictions

Crystal structures of 3D Pb and Sn halide perovskites

PET-MAD, a universal interatomic potential for advanced materials modeling

Open Source Continuous File Synchronization

Official implementation of All Atom Diffusion Transformers