Graph neural network prediction of electronic Hamiltonians in atomic orbital representation with many body messages
☆30Feb 18, 2026Updated last month
Alternatives and similar repositories for MACE-H
Users that are interested in MACE-H are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- A molecular simulation package integrating MLFFs in MOFs for DAC☆43Oct 17, 2025Updated 5 months ago
- This repository contains neccessary code to train AnisoNet, an equivariant graph neural network for predicting dielectric tensors of crys…☆13Feb 20, 2026Updated last month
- An ASE-friendly implementation of the amorphous-to-crystalline (a2c) workflow.☆18Oct 19, 2025Updated 5 months ago
- Random symmetric initialization of crystals☆25Jan 6, 2018Updated 8 years ago
- NequIP extension package that adapts the Allegro equivariant GNN architecture to predict the electric response of materials☆35Mar 19, 2026Updated last week
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- ☆22Mar 18, 2024Updated 2 years ago
- This is the repository of code and data for paper "Machine learning-enabled chemical space exploration of all-inorganic perovskites for p…☆10Sep 23, 2024Updated last year
- ☆45Updated this week
- 🌟 [NeurIPS '25 Spotlight] Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics …☆92Mar 20, 2026Updated last week
- A unified package for post-processing optical properties of point defects from first principles calculation.☆11Nov 10, 2025Updated 4 months ago
- A playground for Wannier functions☆41Mar 9, 2026Updated 2 weeks ago
- AIMNet2: Fast and accurate machine-learned interatomic potential for molecular dynamics simulations☆73Updated this week
- tools for graph-based machine-learning potentials in jax☆26Apr 9, 2024Updated last year
- ☆12Updated this week
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- PyTorch/PyG implementation of M3GNet☆11Sep 11, 2023Updated 2 years ago
- Tutorial exercises for the OPTIMADE API☆17Sep 27, 2023Updated 2 years ago
- A collection of tips, scripts, tools and files to improve your workflow, or simply help you start with ab initio Molecular Dynamics (AIMD…☆27May 25, 2023Updated 2 years ago
- The FPTE package is a collection of tools for finite pressure temperature elastic constants calculation. Features include, but are not l…☆17Jan 19, 2025Updated last year
- A python library for calculating materials properties from the PES☆133Updated this week
- DeePTB: A deep learning package for tight-binding Hamiltonian with ab initio accuracy.☆103Mar 19, 2026Updated last week
- ☆13Nov 16, 2022Updated 3 years ago
- Code for automated fitting of machine learned interatomic potentials.☆141Mar 9, 2026Updated 2 weeks ago
- A set of tools for mapping and analysing the potential-energy surfaces along phonon modes.☆48May 6, 2024Updated last year
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- A pymatgen addon for parsing Quantum ESPRESSO files☆32Nov 30, 2024Updated last year
- Compute neighbor lists for atomistic systems☆74Mar 10, 2026Updated 2 weeks ago
- Code for Explainable Synthesizability Prediction of Inorganic Crystal Polymorphs using Large Language Models☆12Feb 19, 2025Updated last year
- Vizualisation of Atomic Contributions to Phonon Modes☆13Nov 6, 2024Updated last year
- py-sc-fermi is a materials modelling code for calculating self-consistent Fermi energies and defect concentrations under thermodynamic eq…☆30Jan 12, 2026Updated 2 months ago
- 👑 A lightweight molecular dynamics pipeline for running protein simulations on portable hardware☆32Updated this week
- Wyckoff Transformer: Generation of Symmetric Crystals [ICML 2025]☆26Mar 6, 2026Updated 3 weeks ago
- Script to generate distorted perovskite structures☆13Feb 10, 2024Updated 2 years ago
- ☆29Oct 17, 2024Updated last year
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting with the flexibility to host WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Cloudways by DigitalOcean.
- CrystalGRW: Generative Modeling of Crystal Structures with Targeted Properties via Geodesic Random Walks☆13Sep 22, 2025Updated 6 months ago
- ☆13Nov 2, 2024Updated last year
- ☆12Sep 9, 2020Updated 5 years ago
- Machine-Learning-Based Interatomic Potentials for Catalysis: an Universal Catalytic Large Atomic Model☆52Oct 21, 2025Updated 5 months ago
- Alchemical machine learning interatomic potentials☆34Nov 8, 2024Updated last year
- ☆11Aug 11, 2016Updated 9 years ago
- Particle-mesh based calculations of long-range interactions in JAX☆26Mar 11, 2026Updated 2 weeks ago