Torch-native, batchable, atomistic simulations.
β477Jul 7, 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:
- ORB forcefield models from Orbital Materialsβ605Jul 9, 2026Updated last week
- π [NeurIPS '25 Spotlight] Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics β¦β104Jul 2, 2026Updated 2 weeks ago
- MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.β1,281Updated this week
- SevenNet - a graph neural network interatomic potential package supporting efficient multi-GPU parallel molecular dynamics simulations.β260Jul 12, 2026Updated last week
- ALCHEMI Toolkit-Ops is a collection of optimized batch kernels to accelerate computational chemistry and material science workflows.β211Updated this week
- Wordpress hosting with auto-scaling - Free Trial Offer β’ AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- GRACE models and gracemaker (as implemented in TensorPotential package)β97Jul 13, 2026Updated last week
- DistMLIP: A Distributed Inference Library for Fast, Large Scale Atomistic Simulationβ97Sep 20, 2025Updated 10 months ago
- β57Jun 16, 2026Updated last month
- β137May 3, 2026Updated 2 months ago
- [ICML'26] Phonon fine-tuning (PFT) and [NeurIPS'25 AI4Mat] Nequix: Training a foundation model for materials on a budgetβ76Apr 5, 2026Updated 3 months ago
- A python library for calculating materials properties from the PESβ148Jul 10, 2026Updated last week
- An evaluation framework for machine learning models simulating high-throughput materials discovery.β240Updated this week
- Interactive browser visualizations for materials science: crystal structures/molecules, trajectories, convex hulls, phase diagrams, Fermiβ¦β352Updated this week
- train and use graph-based ML models of potential energy surfacesβ127Jul 13, 2026Updated last week
- Managed hosting for WordPress and PHP on Cloudways β’ AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- MatterSim: A deep learning atomistic model across elements, temperatures and pressures.β577Jun 17, 2026Updated last month
- Compute neighbor lists for atomistic systemsβ83Jul 9, 2026Updated last week
- π A ranked list of awesome atomistic machine learning projects βοΈπ§¬π.β704Updated this week
- Universal machine-learning models for advanced atomistic simulationsβ223Jul 9, 2026Updated last week
- Code for automated fitting of machine learned interatomic potentials.β152Updated this week
- atomate2 is a library of computational materials science workflowsβ329Updated this week
- Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIPβ¦β105Jan 28, 2026Updated 5 months ago
- A toolkit for visualizations in materials informatics.β320Jul 11, 2026Updated last week
- β361Jun 30, 2026Updated 2 weeks ago
- Wordpress hosting with auto-scaling - Free Trial Offer β’ AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- A high-performance toolkit for atomistic simulations in JAX.β222Updated this week
- MACE foundation models (MP, OMAT, mh-1)β280Jul 12, 2026Updated last week
- FAIR Chemistry's library of machine learning methods for chemistryβ2,189Updated this week
- Library for Crystal Symmetry in Rustβ76Updated this week
- quacc is a flexible platform for computational materials science and quantum chemistry that is built for the big data era.β271Updated this week
- cuEquivariance is a math library that is a collective of low-level primitives and tensor ops to accelerate widely-used models, like DiffDβ¦β410Updated this week
- NequIP is a code for building E(3)-equivariant interatomic potentialsβ945Updated this week
- SO3krates and Universal Pairwise Force Field for Molecular Simulationβ227Apr 17, 2026Updated 3 months ago
- Graph deep learning library for materialsβ563Updated this week
- Deploy to Railway using AI coding agents - Free Credits Offer β’ AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- Alchemical machine learning interatomic potentialsβ36Nov 8, 2024Updated last year
- Allegro-pol extends the Allegro architecture to model the electric response of materialsβ39May 30, 2026Updated last month
- OpenEquivariance: a fast, open-source GPU JIT kernel generator for the Clebsch-Gordon Tensor Product.β161Updated this week
- Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.govβ393Feb 19, 2026Updated 5 months ago
- ALCHEMI Toolkit is a developer toolkit for accelerating training and inference for AI in chemistry and material science.β117Updated this week
- Skala exchange-correlation functionalβ241Updated this week
- pytorch implementation of dftd2 & dftd3 (not actively maintained)β107Mar 11, 2026Updated 4 months ago