A repository for implementing graph network models based on atomic structures.
☆113Aug 8, 2024Updated 2 years ago
Alternatives and similar repositories for graphite
Users that are interested in graphite are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Diffusion models for disordered materials☆24Nov 18, 2025Updated 11 months ago
- [NeurIPS 2024] Official implementation of the Efficiently Scaled Attention Interatomic Potential☆60Sep 26, 2025Updated last year
- ☆17Apr 22, 2025Updated last year
- A python package for fast building amorphous solids and liquid mixtures from @materialsproject computed structures and machine learning i…☆11Apr 22, 2026Updated 6 months ago
- Ring-Polymer Molecular Dynamics extension package for LAMMPS☆13Nov 28, 2018Updated 7 years ago
- Open source password manager - Proton Pass • AdSecurely store, share, and autofill your credentials with Proton Pass, the end-to-end encrypted password manager trusted by millions.
- [TMLR 2024 J2C Certification] Generalizing Denoising to Non-Equilibrium Structures Improves Equivariant Force Fields☆43Feb 11, 2025Updated last year
- Statistical Mechanics on Lattices☆101Oct 19, 2026Updated last week
- Grain-boundary generator with Atomman☆13Sep 24, 2022Updated 4 years ago
- Electronic Structure Guided Inverse Design Using Generative Models☆14Jul 7, 2026Updated 3 months ago
- ☆115Sep 4, 2026Updated last month
- This repository contains detailed instructions, input files and data analysis Jupyter notebooks for performing free energy calculations …☆32Sep 28, 2020Updated 6 years ago
- Quick Uncertainty and Entropy via STructural Similarity☆68Apr 1, 2026Updated 6 months ago
- Grand canonical optimization of grain boundary phases.☆34Jul 6, 2026Updated 3 months ago
- Python for Materials Machine Learning, Materials Descriptors, Machine Learning Force Fields, Deep Learning, etc.☆467Oct 23, 2026Updated last week
- Bare Metal GPUs on DigitalOcean Gradient AI • AdPurpose-built for serious AI teams training foundational models, running large-scale inference, and pushing the boundaries of what's possible.
- `quansino` is a modular package based on the Atomic Simulation Environment (ASE) for quickly building custom Monte Carlo algorithms☆29Oct 19, 2026Updated last week
- Atomistic Line Graph Neural Network https://scholar.google.com/citations?user=9Q-tNnwAAAAJ https://www.youtube.com/@dr_k_choudhary☆334Aug 25, 2025Updated last year
- ☆141May 3, 2026Updated 5 months ago
- SevenNet - a graph neural network interatomic potential package supporting efficient multi-GPU parallel molecular dynamics simulations.☆277Updated this week
- Official implementation of All Atom Diffusion Transformers (ICML 2025)☆323Apr 13, 2026Updated 6 months ago
- An SE(3)-invariant autoencoder for generating the periodic structure of materials [ICLR 2022]☆380Aug 14, 2024Updated 2 years ago
- Run OpenMM with forces provided by any Python program☆44Dec 25, 2024Updated last year
- generalized machine learning potential eqnorm☆14Jun 30, 2025Updated last year
- Source code for generating materials with 20 space groups using PGCGM☆33Dec 15, 2022Updated 3 years ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- jobflow-remote is a Python package to run jobflow workflows on remote resources.☆43Updated this week
- UF3: a python library for generating ultra-fast interatomic potentials☆74Oct 23, 2026Updated last week
- Modulated automation of cluster expansion based on atomate2 and Jobflow☆12Oct 14, 2026Updated 2 weeks ago
- This Denoising Force Field (DFF) codebase provides a Pytorch framework for the method presented in Two for one: Diffusion models and forc…☆68May 22, 2024Updated 2 years ago
- ☆24Mar 18, 2024Updated 2 years ago
- Software for generating machine-learning interatomic potentials for LAMMPS☆189Oct 17, 2025Updated last year
- ☆11Jul 9, 2021Updated 5 years ago
- Datasets to be used by ESPEI. CC-BY-4.0☆16Oct 9, 2021Updated 5 years ago
- A command-line interface for MD-Repo service☆10Oct 6, 2026Updated 3 weeks ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- ☆16Sep 20, 2024Updated 2 years ago
- Materials graph network with 3-body interactions featuring a DFT surrogate crystal relaxer and a state-of-the-art property predictor.☆331Apr 7, 2025Updated last year
- Use time-splits for Materials Project entries for generative modeling benchmarking.☆13Mar 12, 2026Updated 7 months ago
- [TMLR 2023] Training and simulating MD with ML force fields☆116Oct 30, 2024Updated 2 years ago
- [ICML'26] Phonon fine-tuning (PFT) and [NeurIPS'25 AI4Mat] Nequix: Training a foundation model for materials on a budget☆80Apr 5, 2026Updated 6 months ago
- ☆11Jan 17, 2025Updated last year
- Alchemical machine learning interatomic potentials☆39Nov 8, 2024Updated last year