☆28Sep 29, 2026Updated this week
Alternatives and similar repositories for graph_electrostatics
Users that are interested in graph_electrostatics are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆52Updated this week
- ☆62Sep 16, 2026Updated 2 weeks ago
- ML Performance and Extrapolation Guide (reference deployment https://ml-peg.stfc.ac.uk)☆66Updated this week
- ☆17Apr 22, 2025Updated last year
- Zero Shot Molecular Generation via Similarity Kernels☆31Aug 30, 2026Updated last month
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- Pymatgen Core☆29Updated this week
- LES extension package for NequIP☆21Aug 14, 2026Updated last month
- Official repository for the paper "Higher-Rank Irreducible Cartesian Tensors for Equivariant Message Passing".☆21Dec 4, 2025Updated 10 months ago
- Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…☆108Jan 28, 2026Updated 8 months ago
- MACE_Osaka24 models☆30Apr 15, 2026Updated 5 months ago
- ☆14May 10, 2024Updated 2 years ago
- MESS: Modern Electronic Structure Simulations☆44May 9, 2026Updated 4 months ago
- Library for efficient training and application of Machine Learning Interatomic Potentials (MLIP)☆137Sep 25, 2026Updated last week
- Particle-mesh based calculations of long-range interactions in PyTorch☆82Aug 3, 2026Updated 2 months ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- ☆140May 3, 2026Updated 5 months ago
- Reciprocal Space Attention (RSA) for Learning Long-Range Interactions☆17Nov 7, 2025Updated 10 months ago
- ☆20Apr 15, 2026Updated 5 months ago
- Official repository for the paper "Uncertainty-biased molecular dynamics for learning uniformly accurate interatomic potentials".☆21Oct 29, 2024Updated last year
- Enhanced sampling in the representation space of atomistic neural networks.☆17Sep 28, 2026Updated last week
- Benchmarking foundation Machine Learning Potentials with Lattice Thermal Conductivity from Anharmonic Phonons☆16Oct 30, 2024Updated last year
- Compute neighbor lists for atomistic systems☆86Updated this week
- An ASE-friendly implementation of the amorphous-to-crystalline (a2c) workflow.☆18Oct 19, 2025Updated 11 months ago
- python workflow toolkit☆42Aug 22, 2026Updated last month
- 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.
- ALCHEMI Toolkit-Ops is a collection of optimized batch kernels to accelerate computational chemistry and material science workflows.☆234Updated this week
- pytorch implementation of dftd2 & dftd3 (not actively maintained)☆108Aug 25, 2026Updated last month
- dataset augmentation for atomistic machine learning☆27Nov 21, 2025Updated 10 months ago
- Alchemical machine learning interatomic potentials☆39Nov 8, 2024Updated last year
- Tools for geometric learning☆12Sep 26, 2025Updated last year
- A python library for calculating materials properties from the PES☆157Sep 27, 2026Updated last week
- CUDA implementations of MACE models☆22Aug 19, 2025Updated last year
- A molecular simulation package integrating MLFFs in MOFs for DAC☆49Oct 17, 2025Updated 11 months ago
- ASE framework for Monte Carlo simulations with machine learned interatomic potentials☆30Sep 24, 2026Updated last week
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- Tools for building equivariant polynomials on reductive Lie groups.☆39Jun 29, 2023Updated 3 years ago
- ☆35Jun 17, 2026Updated 3 months ago
- Implementation of the Euclidean fast attention (EFA) algorithm☆105Jan 7, 2026Updated 8 months ago
- A flexible and performant framework for training machine learning potentials.☆38Sep 28, 2026Updated last week
- scalable molecular simulation☆143Apr 28, 2026Updated 5 months ago
- CUDA-accelerated radial distribution functions using NVIDIA ALCHEMI Toolkit-Ops O(N) neighbor lists and PyTorch.☆34Jun 9, 2026Updated 3 months ago
- GRACE models and gracemaker (as implemented in TensorPotential package)☆106Sep 3, 2026Updated last month