MLP training for molecular systems
☆59May 1, 2026Updated last week
Alternatives and similar repositories for mlp-train
Users that are interested in mlp-train are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- An ASE-friendly implementation of the amorphous-to-crystalline (a2c) workflow.☆18Oct 19, 2025Updated 6 months ago
- Automated Complex Generator☆14Dec 16, 2024Updated last year
- An engine for electrostatic ML embedding for multiscale modelling.☆27Apr 28, 2026Updated last week
- Some tutorial-style examples for validating machine-learned interatomic potentials☆34Dec 4, 2023Updated 2 years ago
- Computing representations for atomistic machine learning☆80Apr 2, 2026Updated last month
- Bare Metal GPUs on DigitalOcean Gradient AI • AdPurpose-built for serious AI teams training foundational models, running large-scale inference, and pushing the boundaries of what's possible.
- Alchemical machine learning interatomic potentials☆34Nov 8, 2024Updated last year
- Collection of tutorials to use the MACE machine learning force field.☆55Jan 22, 2026Updated 3 months ago
- JAX implementation of the NequIP neural network interatomic potential☆17Feb 24, 2026Updated 2 months ago
- train and use graph-based ML models of potential energy surfaces☆122Mar 9, 2026Updated 2 months ago
- AIMNet2: Fast, accurate and transferable neural network interatomic potential☆18Oct 17, 2024Updated last year
- SO3krates and Universal Pairwise Force Field for Molecular Simulation☆211Apr 17, 2026Updated 3 weeks ago
- Accelerating Metadynamics-Based Free-Energy Calculations with Adaptive Machine Learning Potentials☆17Jun 9, 2021Updated 4 years ago
- Code for automated fitting of machine learned interatomic potentials.☆145Apr 23, 2026Updated 2 weeks ago
- A package for all physics based/related models☆54Sep 12, 2024Updated last year
- 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.
- 🌟 [NeurIPS '25 Spotlight] Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics …☆98Apr 16, 2026Updated 3 weeks ago
- Gaussian Approximation Potential Training☆17Jan 22, 2022Updated 4 years ago
- High level API for using machine learning models in OpenMM simulations☆163Apr 28, 2026Updated last week
- Run OpenMM with forces provided by any Python program☆40Dec 25, 2024Updated last year
- Unsupervised identification and analysis of ion-hopping events in solid state electrolytes.☆16Dec 19, 2025Updated 4 months ago
- MACE_Osaka24 models☆27Apr 15, 2026Updated 3 weeks ago
- ☆11Sep 16, 2024Updated last year
- This is the repository corresponding to the TS-tools project.☆27Mar 3, 2026Updated 2 months ago
- An interactive structure/property explorer for materials and molecules☆175Apr 28, 2026Updated last week
- Deploy open-source AI quickly and easily - Special Bonus Offer • AdRunpod Hub is built for open source. One-click deployment and autoscaling endpoints without provisioning your own infrastructure.
- ☆10Feb 18, 2020Updated 6 years ago
- DEPRECATED — migrated to isayevlab/aimnetcentral☆170Apr 11, 2026Updated 3 weeks ago
- OMNI-P2x: A universal neural network potential for excited states☆13Mar 19, 2026Updated last month
- ☆128Updated this week
- AMLP integrates dataset creation, input/output handling, and analysis for machine learning interatomic potentials. It supports Gaussian, …☆38Mar 9, 2026Updated last month
- MACE foundation models (MP, OMAT, mh-1)☆242Apr 14, 2026Updated 3 weeks ago
- Particle-mesh based calculations of long-range interactions in PyTorch☆79Updated this week
- byteff source code☆82Feb 26, 2025Updated last year
- A collection of files related to machine learning force fields☆22Oct 25, 2023Updated 2 years ago
- Serverless GPU API endpoints on Runpod - Get Bonus Credits • AdSkip the infrastructure headaches. Auto-scaling, pay-as-you-go, no-ops approach lets you focus on innovating your application.
- Advanced ASE Transition State Tools for ABACUS and Deep-Potential☆42Apr 16, 2026Updated 3 weeks ago
- ☆21Nov 29, 2021Updated 4 years ago
- A Package for Parametrization of Molecular Mechanics Force Fields☆32Nov 13, 2022Updated 3 years ago
- tmQM dataset files☆71Mar 17, 2025Updated last year
- TSCoDe is a systematical conformational embedder for small molecules. It helps computational chemists build transition states and binding…☆13Jan 6, 2025Updated last year
- MOPAC wrapper providing the PM6-ML correction☆22Mar 23, 2026Updated last month
- Machine learning interatomic potential for condensed-phase reactive chemistry☆22Jun 6, 2024Updated last year