Torch-native, batchable, atomistic simulations.
β441Apr 2, 2026Updated last week
Alternatives and similar repositories for torch-sim
Users that are interested in torch-sim are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- π [NeurIPS '25 Spotlight] Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics β¦β95Mar 27, 2026Updated last week
- SevenNet - a graph neural network interatomic potential package supporting efficient multi-GPU parallel molecular dynamics simulations.β241Updated this week
- ORB forcefield models from Orbital Materialsβ562Mar 18, 2026Updated 3 weeks ago
- train and use graph-based ML models of potential energy surfacesβ122Mar 9, 2026Updated last month
- Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIPβ¦β101Jan 28, 2026Updated 2 months ago
- Managed hosting for WordPress and PHP on Cloudways β’ AdManaged hosting with the flexibility to host WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Cloudways by DigitalOcean.
- A python library for calculating materials properties from the PESβ136Updated this week
- Compute neighbor lists for atomistic systemsβ74Apr 2, 2026Updated last week
- Alchemical machine learning interatomic potentialsβ34Nov 8, 2024Updated last year
- A toolkit for visualizations in materials informatics.β308Updated this week
- An evaluation framework for machine learning models simulating high-throughput materials discovery.β216Mar 27, 2026Updated last week
- GRACE models and gracemaker (as implemented in TensorPotential package)β88Mar 6, 2026Updated last month
- β122Updated this week
- MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.β1,132Updated this week
- MatterSim: A deep learning atomistic model across elements, temperatures and pressures.β524Mar 18, 2026Updated 3 weeks ago
- DigitalOcean Gradient AI Platform β’ AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- π A ranked list of awesome atomistic machine learning projects βοΈπ§¬π.β637Apr 2, 2026Updated last week
- atomate2 is a library of computational materials science workflowsβ291Apr 1, 2026Updated last week
- β download and manipulate atomistic datasetsβ49Nov 25, 2025Updated 4 months ago
- quacc is a flexible platform for computational materials science and quantum chemistry that is built for the big data era.β256Mar 31, 2026Updated last week
- Code for automated fitting of machine learned interatomic potentials.β142Mar 9, 2026Updated last month
- Library for Crystal Symmetry in Rustβ70Updated this week
- NequIP extension package that adapts the Allegro equivariant GNN architecture to predict the electric response of materialsβ35Mar 19, 2026Updated 3 weeks ago
- NequIP is a code for building E(3)-equivariant interatomic potentialsβ886Mar 25, 2026Updated 2 weeks ago
- Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.govβ374Feb 19, 2026Updated last month
- GPU virtual machines on DigitalOcean Gradient AI β’ AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- jobflow is a library for writing computational workflows.β120Mar 23, 2026Updated 2 weeks ago
- SO3krates and Universal Pairwise Force Field for Molecular Simulationβ206Feb 16, 2026Updated last month
- Quick Uncertainty and Entropy via STructural Similarityβ58Apr 1, 2026Updated last week
- An ASE-friendly implementation of the amorphous-to-crystalline (a2c) workflow.β18Oct 19, 2025Updated 5 months ago
- β47Updated this week
- DistMLIP: A Distributed Inference Library for Fast, Large Scale Atomistic Simulationβ98Sep 20, 2025Updated 6 months ago
- Computing representations for atomistic machine learningβ79Mar 31, 2026Updated last week
- Graph deep learning library for materialsβ527Apr 3, 2026Updated last week
- FAIR Chemistry's library of machine learning methods for chemistryβ2,037Updated this week
- Managed Database hosting by DigitalOcean β’ AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- A molecular simulation package integrating MLFFs in MOFs for DACβ44Oct 17, 2025Updated 5 months ago
- [NeurIPS'25 AI4Mat] Nequix: Training a foundation model for materials on a budget and [arXiv'26] Phonon fine-tuning (PFT)β72Apr 2, 2026Updated last week
- PhaseForge is a framework for high-throughput alloy phase diagram prediction using machine learning interatomic potentials (MLIPs) integrβ¦β63Nov 7, 2025Updated 5 months ago
- MACE foundation models (MP, OMAT, mh-1)β221Feb 23, 2026Updated last month
- Tools for machine learnt interatomic potentialsβ44Mar 20, 2026Updated 2 weeks ago
- [NeurIPS 2024] Official implementation of the Efficiently Scaled Attention Interatomic Potentialβ60Sep 26, 2025Updated 6 months ago
- pytorch implementation of dftd2 & dftd3 (not actively maintained)β99Mar 11, 2026Updated 3 weeks ago