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Python package containing a variety of distance functions for crystals, as well as evaluation metrics for crystal generation.
Automation software for calculating anharmonic phonon properties
Menagerie of generative AI models for materials design
2025 LLM Hackathon for Applications in Materials and Chemistry
Python software that implements the formulation for evaluating the effects of electron-phonon coupling on the optical properties of defects. Interfaces with the mace machine learning interatomic po…
Graph neural network prediction of electronic Hamiltonians in atomic orbital representation with many body messages
Code for automated fitting of machine learned interatomic potentials.
FAIR Chemistry's library of machine learning methods for chemistry
MACE foundation models (MP, OMAT, Matpes)
Interactive browser visualizations for materials science: periodic tables, 3d crystal structures, MD trajectories, heatmaps, scatter plots, histograms.
DistMLIP: A Distributed Inference Library for Fast, Large Scale Atomistic Simulation
Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.
Scalable and flexible workflow orchestration platform that seamlessly unifies data, ML and analytics stacks.
Torch-native, batchable, atomistic simulations.
Free energy calculators by Bayesian-inspired nested sampling and other integration techniques
Online resource for a practical course in machine learning for materials research at Imperial College London (MATE70026)
Online resource for introduction to crystallography at Imperial College London (MATE40004)
An extremely fast Python package and project manager, written in Rust.
200+ detailed flashcards useful for reviewing topics in machine learning, computer vision, and computer science.
Official implementation of MatterGen -- a generative model for inorganic materials design across the periodic table that can be fine-tuned to steer the generation towards a wide range of property c…