chgnet

GUI for running simulations with universal MLIPs (MACE, CHGNet, SevenNet, Nequix, ORB, Allegro, MatterSim, UPET, GRACE, UMA)

A Python package for amorphous structure generation by melt-quench simulation and random placement.

Run machine-learning potentials using VASP style inputs.

Reproducible CHGNet relaxation-energy pilot on Materials Project LLZO structures

Staged workflow for nonlinear phonon screening and QE recheck.

GNoME-style active learning on a pretrained CHGNet potential — 95% top-100 recall at a 20% labeling budget

Physics-grounded screen of DeepMind GNoME (554,054 structures) for permanent- and soft-magnet candidates, with noncollinear spin-orbit DFT anisotropy validation

Computational screen of 139,894 ML-discovered DFT-relaxed crystals for rare-earth-free permanent magnets. Independently rediscovers a-Fe16N2 as the top-ranked candidate.

Educational Al-Co workflow using pretrained CHGNet, static energy analysis, structural descriptors, and simple Random Forest regression.

First-principles validation of GNoME-derived superconducting candidates using Quantum ESPRESSO

Discovery of new high entropy alloy using materials informatics and machine learning