☆28Oct 22, 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:
- electrostatic model sandbox based on the MACE MLIP architecture☆39Updated this week
- ☆61Oct 5, 2026Updated 2 weeks ago
- ☆63Sep 16, 2026Updated last month
- ML Performance and Extrapolation Guide (reference deployment https://ml-peg.stfc.ac.uk)☆69Updated this week
- ☆14May 10, 2024Updated 2 years 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.
- ☆39Oct 11, 2026Updated 2 weeks ago
- Zero Shot Molecular Generation via Similarity Kernels☆31Aug 30, 2026Updated last month
- Euclid-equivariant operations for JAX☆27Oct 15, 2026Updated last week
- generalized machine learning potential eqnorm☆14Jun 30, 2025Updated last year
- ☆22Oct 13, 2026Updated last week
- LES extension package for NequIP☆21Aug 14, 2026Updated 2 months ago
- ☆17Apr 22, 2025Updated last year
- PyTorch operations for use in creating machine learning interatomic potentials☆22Sep 15, 2026Updated last month
- Pymatgen Core☆29Updated this week
- 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.
- Compute neighbor lists for atomistic systems☆88Updated this week
- Particle-mesh based calculations of long-range interactions in PyTorch☆83Aug 3, 2026Updated 2 months ago
- Official repository for the paper "Higher-Rank Irreducible Cartesian Tensors for Equivariant Message Passing".☆22Dec 4, 2025Updated 10 months ago
- Library for efficient training and application of Machine Learning Interatomic Potentials (MLIP)☆141Sep 25, 2026Updated last month
- MACE_Osaka24 models☆30Apr 15, 2026Updated 6 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
- Atomistic foundation models for materials simulation and discovery. Research previews from Kairos Materials.☆58Oct 2, 2026Updated 3 weeks ago
- Smooth 3D molecular descriptors from foundational ML interatomic potentials☆19Oct 6, 2026Updated 2 weeks ago
- ASE framework for Monte Carlo simulations with machine learned interatomic potentials☆30Oct 16, 2026Updated last week
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- Universal PET models in JAX☆12Updated this week
- Tools for building equivariant polynomials on reductive Lie groups.☆39Jun 29, 2023Updated 3 years ago
- Tutorial and examples for various types of simulations with i-PI and MLIPs☆15Jul 24, 2025Updated last year
- ☆141May 3, 2026Updated 5 months ago
- MESS: Modern Electronic Structure Simulations☆44May 9, 2026Updated 5 months ago
- Flexible solvation benchmark and analysis tool for evaluating (implicit) solvation models on the large and conformationally flexible mole…☆15Apr 2, 2026Updated 6 months ago
- REICO-unbiased random sampling to generate diverse datasets encompassing a wide range of atomic configurations and bonding scenarios. EML…☆33Feb 14, 2025Updated last year
- Reciprocal Space Attention (RSA) for Learning Long-Range Interactions☆17Nov 7, 2025Updated 11 months ago
- Tensor Atomic/Edge Cluster Expansion☆75Updated this week
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- ☆21Apr 15, 2026Updated 6 months ago
- Official repository for the paper "Uncertainty-biased molecular dynamics for learning uniformly accurate interatomic potentials".☆21Oct 29, 2024Updated last year
- ☆22Jul 3, 2026Updated 3 months ago
- scalable molecular simulation☆144Apr 28, 2026Updated 5 months ago
- A python library for calculating materials properties from the PES☆157Updated this week
- Benchmarking foundation Machine Learning Potentials with Lattice Thermal Conductivity from Anharmonic Phonons☆16Oct 30, 2024Updated last year
- ALCHEMI Toolkit-Ops is a collection of optimized batch kernels to accelerate computational chemistry and material science workflows.☆248Updated this week