Code for automated fitting of machine learned interatomic potentials.
β144Apr 9, 2026Updated this 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¦β95Updated this week
- Equitrain: A Unified Framework for Training and Fine-tuning Machine Learning Interatomic Potentialsβ11Jan 28, 2026Updated 2 months ago
- A python library for calculating materials properties from the PESβ136Apr 6, 2026Updated last week
- β107Feb 23, 2026Updated last month
- 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.
- atomate2 is a library of computational materials science workflowsβ293Apr 7, 2026Updated last week
- 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¦β101Jan 28, 2026Updated 2 months ago
- Heat-conductivity benchmark test for foundational machine-learning potentialsβ30Jan 29, 2026Updated 2 months ago
- GRACE models and gracemaker (as implemented in TensorPotential package)β89Mar 6, 2026Updated last month
- train and use graph-based ML models of potential energy surfacesβ122Mar 9, 2026Updated last month
- Compute neighbor lists for atomistic systemsβ74Updated this week
- An evaluation framework for machine learning models simulating high-throughput materials discovery.β218Updated this week
- [NeurIPS 2024] Official implementation of the Efficiently Scaled Attention Interatomic Potentialβ60Sep 26, 2025Updated 6 months ago
- Wordpress hosting with auto-scaling - Free Trial β’ AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- pytorch implementation of dftd2 & dftd3 (not actively maintained)β100Mar 11, 2026Updated last month
- A toolkit for visualizations in materials informatics.β309Updated 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 scienceβ75Mar 31, 2026Updated 2 weeks ago
- β122Updated this week
- A pymatgen addon for parsing Quantum ESPRESSO filesβ32Nov 30, 2024Updated last year
- SevenNet - a graph neural network interatomic potential package supporting efficient multi-GPU parallel molecular dynamics simulations.β241Apr 7, 2026Updated last week
- Tools for machine learnt interatomic potentialsβ44Updated this week
- quacc is a flexible platform for computational materials science and quantum chemistry that is built for the big data era.β256Apr 6, 2026Updated last week
- AI Agents on 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.
- Torch-native, batchable, atomistic simulations.β444Updated this week
- MACE foundation models (MP, OMAT, mh-1)β225Feb 23, 2026Updated last month
- MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.β1,132Apr 6, 2026Updated last week
- Julia implementation of algorithm for counting primitive rings in an atomistic structure. Useful for materials simulationsβ17Nov 28, 2023Updated 2 years ago
- Generate symmetrized force constantsβ27Apr 6, 2026Updated last week
- A molecular simulation package integrating MLFFs in MOFs for DACβ45Oct 17, 2025Updated 5 months ago
- Cross-platform Optimizer for ML Interatomic Potentialsβ24Aug 31, 2025Updated 7 months ago
- jobflow is a library for writing computational workflows.β120Apr 6, 2026Updated last week
- A Python library and command line interface for automated free energy calculationsβ89Mar 30, 2026Updated 2 weeks ago
- 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.
- 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
- Machine Learning Interatomic Potentials with the Atomic Cluster Expansionβ69Jan 6, 2026Updated 3 months ago
- A Python package for estimating diffusion properties from molecular dynamics simulations.β80Updated this week
- Library for Crystal Symmetry in Rustβ70Apr 7, 2026Updated last week
- β download and manipulate atomistic datasetsβ49Nov 25, 2025Updated 4 months ago
- Computing representations for atomistic machine learningβ79Apr 2, 2026Updated last week
- Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.govβ377Feb 19, 2026Updated last month