MLP training for molecular systems
☆60May 1, 2026Updated last month
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 7 months ago
- Automated Complex Generator☆14Dec 16, 2024Updated last year
- An engine for electrostatic ML embedding for multiscale modelling.☆27May 29, 2026Updated 2 weeks ago
- Some tutorial-style examples for validating machine-learned interatomic potentials☆34Dec 4, 2023Updated 2 years ago
- Computing representations for atomistic machine learning☆82Jun 2, 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.
- Alchemical machine learning interatomic potentials☆35Nov 8, 2024Updated last year
- Collection of tutorials to use the MACE machine learning force field.☆60Jan 22, 2026Updated 4 months ago
- JAX implementation of the NequIP neural network interatomic potential☆17Feb 24, 2026Updated 3 months ago
- train and use graph-based ML models of potential energy surfaces☆124May 7, 2026Updated last month
- AIMNet2: Fast, accurate and transferable neural network interatomic potential☆18Oct 17, 2024Updated last year
- SO3krates and Universal Pairwise Force Field for Molecular Simulation☆218Apr 17, 2026Updated 2 months ago
- Accelerating Metadynamics-Based Free-Energy Calculations with Adaptive Machine Learning Potentials☆17Jun 9, 2021Updated 5 years ago
- Code for automated fitting of machine learned interatomic potentials.☆151Jun 1, 2026Updated 2 weeks ago
- A package for all physics based/related models☆55Sep 12, 2024Updated last year
- AI Agents on DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- 🌟 [NeurIPS '25 Spotlight] Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics …☆101Updated this week
- Gaussian Approximation Potential Training☆17Jan 22, 2022Updated 4 years ago
- High level API for using machine learning models in OpenMM simulations☆173Jun 8, 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.☆17Dec 19, 2025Updated 5 months ago
- MACE_Osaka24 models☆27Apr 15, 2026Updated 2 months ago
- ☆11Sep 16, 2024Updated last year
- This is the repository corresponding to the TS-tools project.☆27Mar 3, 2026Updated 3 months ago
- An interactive structure/property explorer for materials and molecules☆178Jun 10, 2026Updated last 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.
- ☆10Feb 18, 2020Updated 6 years ago
- DEPRECATED — migrated to isayevlab/aimnetcentral☆170Apr 11, 2026Updated 2 months ago
- OMNI-P2x: A universal neural network potential for excited states☆14Mar 19, 2026Updated 3 months ago
- ☆133May 3, 2026Updated last month
- AMLP integrates dataset creation, input/output handling, and analysis for machine learning interatomic potentials. It supports Gaussian, …☆39Mar 9, 2026Updated 3 months ago
- MACE foundation models (MP, OMAT, mh-1)☆268Jun 10, 2026Updated last week
- Particle-mesh based calculations of long-range interactions in PyTorch☆80Jun 5, 2026Updated last week
- A collection of files related to machine learning force fields☆23Oct 25, 2023Updated 2 years ago
- Advanced ASE Transition State Tools for ABACUS and Deep-Potential☆45Jun 10, 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.
- ☆21Nov 29, 2021Updated 4 years ago
- byteff source code☆84Feb 26, 2025Updated last year
- A Package for Parametrization of Molecular Mechanics Force Fields☆33Nov 13, 2022Updated 3 years ago
- tmQM dataset files☆72Mar 17, 2025Updated last year
- TSCoDe is a systematical conformational embedder for small molecules. It helps computational chemists build transition states and binding…☆14Jan 6, 2025Updated last year
- MOPAC wrapper providing the PM6-ML correction☆22Mar 23, 2026Updated 2 months ago
- Machine learning interatomic potential for condensed-phase reactive chemistry☆22Jun 6, 2024Updated 2 years ago