Code for automated fitting of machine learned interatomic potentials.
β145Apr 23, 2026Updated last week
Alternatives and similar repositories for autoplex
Users that are interested in autoplex are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- β11Sep 16, 2024Updated last year
- π [NeurIPS '25 Spotlight] Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics β¦β98Apr 16, 2026Updated 2 weeks ago
- A python library for calculating materials properties from the PESβ140Updated this week
- β109Feb 23, 2026Updated 2 months ago
- atomate2 is a library of computational materials science workflowsβ298Apr 28, 2026Updated last 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.
- This repo contains code and data of our contribution to the 2024 LLM Hackathon, materials' property prediction from textual descriptions β¦β12May 9, 2024Updated last year
- Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIPβ¦β102Jan 28, 2026Updated 3 months ago
- Equitrain: A Unified Framework for Training and Fine-tuning Machine Learning Interatomic Potentialsβ26Apr 19, 2026Updated 2 weeks ago
- Heat-conductivity benchmark test for foundational machine-learning potentialsβ30Jan 29, 2026Updated 3 months ago
- GRACE models and gracemaker (as implemented in TensorPotential package)β90Mar 6, 2026Updated last month
- train and use graph-based ML models of potential energy surfacesβ122Mar 9, 2026Updated last month
- Compute neighbor lists for atomistic systemsβ79Apr 24, 2026Updated last week
- [NeurIPS 2024] Official implementation of the Efficiently Scaled Attention Interatomic Potentialβ60Sep 26, 2025Updated 7 months ago
- An evaluation framework for machine learning models simulating high-throughput materials discovery.β222Updated 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.
- pytorch implementation of dftd2 & dftd3 (not actively maintained)β103Mar 11, 2026Updated last month
- A toolkit for visualizations in materials informatics.β313Updated this week
- Some tutorial-style examples for validating machine-learned interatomic potentialsβ34Dec 4, 2023Updated 2 years ago
- A unified platform for fine-tuning atomistic foundation models in chemistry and materials scienceβ76Apr 21, 2026Updated 2 weeks ago
- Machine Learning Interatomic Potentials with the Atomic Cluster Expansionβ72Apr 22, 2026Updated last week
- A pymatgen addon for parsing Quantum ESPRESSO filesβ32Nov 30, 2024Updated last year
- β127Apr 18, 2026Updated 2 weeks ago
- SevenNet - a graph neural network interatomic potential package supporting efficient multi-GPU parallel molecular dynamics simulations.β243Apr 19, 2026Updated 2 weeks ago
- Tools for machine learnt interatomic potentialsβ44Apr 27, 2026Updated last week
- Bare Metal GPUs on DigitalOcean Gradient AI β’ AdPurpose-built for serious AI teams training foundational models, running large-scale inference, and pushing the boundaries of what's possible.
- quacc is a flexible platform for computational materials science and quantum chemistry that is built for the big data era.β257Updated this week
- Torch-native, batchable, atomistic simulations.β454Apr 25, 2026Updated last week
- MACE foundation models (MP, OMAT, mh-1)β242Apr 14, 2026Updated 2 weeks ago
- MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.β1,160Apr 6, 2026Updated 3 weeks ago
- Generate symmetrized force constantsβ27Updated this week
- Cross-platform Optimizer for ML Interatomic Potentialsβ24Aug 31, 2025Updated 8 months ago
- A molecular simulation package integrating MLFFs in MOFs for DACβ47Oct 17, 2025Updated 6 months ago
- jobflow is a library for writing computational workflows.β120Apr 28, 2026Updated last week
- A Python library and command line interface for automated free energy calculationsβ89Updated this week
- Deploy on Railway without the complexity - Free Credits Offer β’ AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- This is a repository containing an advanced tutorial for jobflow (https://github.com/materialsproject/jobflow) related to computational β¦β17Jun 5, 2023Updated 2 years ago
- A Python package for estimating diffusion properties from molecular dynamics simulations.β84Apr 15, 2026Updated 2 weeks ago
- Julia implementation of algorithm for counting primitive rings in an atomistic structure. Useful for materials simulationsβ18Nov 28, 2023Updated 2 years ago
- β download and manipulate atomistic datasetsβ49Nov 25, 2025Updated 5 months ago
- Library for Crystal Symmetry in Rustβ71Updated this week
- Computing representations for atomistic machine learningβ80Apr 2, 2026Updated last month
- Active Learning for Machine Learning Potentialsβ67Feb 3, 2026Updated 3 months ago