SO3krates and Universal Pairwise Force Field for Molecular Simulation
☆215Apr 17, 2026Updated last month
Alternatives and similar repositories for so3lr
Users that are interested in so3lr are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Build neural networks for machine learning force fields with JAX☆136Jun 2, 2025Updated 11 months ago
- tools for graph-based machine-learning potentials in jax☆27Apr 9, 2024Updated 2 years ago
- Implementation of the Euclidean fast attention (EFA) algorithm☆98Jan 7, 2026Updated 4 months ago
- AIMNet2: Fast, accurate and transferable neural network interatomic potential☆18Oct 17, 2024Updated last year
- ORB forcefield models from Orbital Materials☆586Updated this 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.
- Force-field-enhanced Neural Networks optimized library☆87May 7, 2026Updated 3 weeks ago
- 🌟 [NeurIPS '25 Spotlight] Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics …☆100Apr 16, 2026Updated last month
- Compute neighbor lists for atomistic systems☆80May 22, 2026Updated last week
- Torch-native, batchable, atomistic simulations.☆465Updated this week
- High-performance operations for neural network potentials☆102Feb 4, 2026Updated 3 months ago
- E3x is a JAX library for constructing efficient E(3)-equivariant deep learning architectures built on top of Flax.☆123Apr 22, 2026Updated last month
- Computing representations for atomistic machine learning☆81May 22, 2026Updated last week
- MLP training for molecular systems☆59May 1, 2026Updated last month
- DEPRECATED — migrated to isayevlab/aimnetcentral☆170Apr 11, 2026Updated last month
- 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 collection of QM data for training potential functions☆195Feb 25, 2026Updated 3 months ago
- ☆131May 3, 2026Updated 3 weeks ago
- JAX implementation of the NequIP neural network interatomic potential☆17Feb 24, 2026Updated 3 months ago
- Atomistic machine learning models you can use everywhere for everything☆40Updated this week
- byteff source code☆84Feb 26, 2025Updated last year
- Particle-mesh based calculations of long-range interactions in JAX☆29May 21, 2026Updated last week
- MACE foundation models (MP, OMAT, mh-1)☆254May 3, 2026Updated 3 weeks ago
- Run OpenMM with forces provided by any Python program☆40Dec 25, 2024Updated last year
- NequIP is a code for building E(3)-equivariant interatomic potentials☆914Updated 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.
- SevenNet - a graph neural network interatomic potential package supporting efficient multi-GPU parallel molecular dynamics simulations.☆250May 11, 2026Updated 2 weeks ago
- MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.☆1,204May 10, 2026Updated 3 weeks ago
- An interactive structure/property explorer for materials and molecules☆176May 21, 2026Updated last week
- Training neural network potentials☆477Mar 31, 2026Updated 2 months ago
- High level API for using machine learning models in OpenMM simulations☆166Apr 28, 2026Updated last month
- OMNI-P2x: A universal neural network potential for excited states☆14Mar 19, 2026Updated 2 months ago
- Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…☆103Jan 28, 2026Updated 4 months ago
- Input files and binding free energy values from our benchmark with QuantumBind-RBFE☆16Apr 16, 2025Updated last year
- Code for automated fitting of machine learned interatomic potentials.☆148May 14, 2026Updated 2 weeks 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.
- Universal interatomic potentials for advanced materials modeling☆209May 22, 2026Updated last week
- GRACE models and gracemaker (as implemented in TensorPotential package)☆93Apr 30, 2026Updated last month
- cuEquivariance is a math library that is a collective of low-level primitives and tensor ops to accelerate widely-used models, like DiffD…☆398May 12, 2026Updated 2 weeks ago
- DIfferentiable MOlecular Simulator (DIMOS): A pyTorch based framework for machine-learning enhanced simulations☆31Nov 11, 2025Updated 6 months ago
- An ASE-friendly implementation of the amorphous-to-crystalline (a2c) workflow.☆18Oct 19, 2025Updated 7 months ago
- PaiNN in jax☆11Jan 14, 2025Updated last year
- AI-enhanced computational chemistry☆143Mar 9, 2026Updated 2 months ago