Code for automated fitting of machine learned interatomic potentials.
β152Jun 19, 2026Updated 2 weeks ago
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¦β104Jun 20, 2026Updated last week
- β111Jun 5, 2026Updated 3 weeks ago
- A python library for calculating materials properties from the PESβ147Jun 22, 2026Updated last week
- atomate2 is a library of computational materials science workflowsβ322Updated this week
- GPU virtual machines on DigitalOcean Gradient AI β’ AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- This repo contains code and data of our contribution to the 2024 LLM Hackathon, materials' property prediction from textual descriptions β¦β12May 9, 2024Updated 2 years ago
- Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIPβ¦β105Jan 28, 2026Updated 5 months ago
- Heat-conductivity benchmark test for foundational machine-learning potentialsβ30Jan 29, 2026Updated 5 months ago
- GRACE models and gracemaker (as implemented in TensorPotential package)β96Jun 5, 2026Updated 3 weeks ago
- train and use graph-based ML models of potential energy surfacesβ126May 7, 2026Updated last month
- Equitrain: A Unified Framework for Training and Fine-tuning Machine Learning Interatomic Potentialsβ29Jun 17, 2026Updated 2 weeks ago
- Compute neighbor lists for atomistic systemsβ82Jun 24, 2026Updated last week
- [NeurIPS 2024] Official implementation of the Efficiently Scaled Attention Interatomic Potentialβ61Sep 26, 2025Updated 9 months ago
- An evaluation framework for machine learning models simulating high-throughput materials discovery.β237Jun 20, 2026Updated 2 weeks ago
- Virtual machines for every use case on DigitalOcean β’ AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- pytorch implementation of dftd2 & dftd3 (not actively maintained)β107Mar 11, 2026Updated 3 months ago
- A toolkit for visualizations in materials informatics.β319Updated 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 scienceβ82Updated this week
- Machine Learning Interatomic Potentials with the Atomic Cluster Expansionβ75Updated this week
- A pymatgen addon for parsing Quantum ESPRESSO filesβ33Nov 30, 2024Updated last year
- β135May 3, 2026Updated 2 months ago
- SevenNet - a graph neural network interatomic potential package supporting efficient multi-GPU parallel molecular dynamics simulations.β253Updated this week
- Tools for machine learnt interatomic potentialsβ47Apr 27, 2026Updated 2 months ago
- 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.
- quacc is a flexible platform for computational materials science and quantum chemistry that is built for the big data era.β269Updated this week
- Torch-native, batchable, atomistic simulations.β472Jun 17, 2026Updated 2 weeks ago
- MACE foundation models (MP, OMAT, mh-1)β273Jun 10, 2026Updated 3 weeks ago
- MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.β1,259Jun 10, 2026Updated 3 weeks ago
- Cross-platform Optimizer for ML Interatomic Potentialsβ24Aug 31, 2025Updated 10 months ago
- Generate symmetrized force constantsβ29Jun 22, 2026Updated last week
- A molecular simulation package integrating MLFFs in MOFs for DACβ47Oct 17, 2025Updated 8 months ago
- jobflow is a library for writing computational workflows.β121Jun 22, 2026Updated last week
- A Python library and command line interface for automated free energy calculationsβ93Jun 25, 2026Updated last 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 3 years ago
- A Python package for estimating diffusion properties from molecular dynamics simulations.β86Jun 22, 2026Updated last week
- Julia implementation of algorithm for counting primitive rings in an atomistic structure. Useful for materials simulationsβ20Nov 28, 2023Updated 2 years ago
- β download and manipulate atomistic datasetsβ49Nov 25, 2025Updated 7 months ago
- Computing representations for atomistic machine learningβ82Jun 25, 2026Updated last week
- Active Learning for Machine Learning Potentialsβ69Jun 20, 2026Updated last week
- Library for Crystal Symmetry in Rustβ75Updated this week