π [NeurIPS '25 Spotlight] Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics https://openreview.net/forum?id=SAT0KPA5UO
β104Jul 2, 2026Updated last month
Alternatives and similar repositories for mlip-arena
Users that are interested in mlip-arena are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIPβ¦β106Jan 28, 2026Updated 6 months ago
- A python library for calculating materials properties from the PESβ149Updated this week
- β11Sep 16, 2024Updated last year
- Compute neighbor lists for atomistic systemsβ85Aug 7, 2026Updated last week
- Alchemical machine learning interatomic potentialsβ36Nov 8, 2024Updated last year
- 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.
- An evaluation framework for machine learning models simulating high-throughput materials discovery.β247Updated this week
- Code for automated fitting of machine learned interatomic potentials.β157Updated this week
- SevenNet - a graph neural network interatomic potential package supporting efficient multi-GPU parallel molecular dynamics simulations.β267Jul 22, 2026Updated 3 weeks ago
- β58Updated this week
- GRACE models and gracemaker (as implemented in TensorPotential package)β104Jul 13, 2026Updated last month
- A collection of files related to machine learning force fieldsβ25Oct 25, 2023Updated 2 years ago
- DistMLIP: A Distributed Inference Library for Fast, Large Scale Atomistic Simulationβ98Sep 20, 2025Updated 10 months ago
- [ICML'26] Phonon fine-tuning (PFT) and [NeurIPS'25 AI4Mat] Nequix: Training a foundation model for materials on a budgetβ75Apr 5, 2026Updated 4 months ago
- Library for Crystal Symmetry in Rustβ77Updated this week
- Deploy to Railway using AI coding agents - Free Credits Offer β’ AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- Torch-native, batchable, atomistic simulations.β483Updated this week
- train and use graph-based ML models of potential energy surfacesβ128Jul 13, 2026Updated last month
- Quick Uncertainty and Entropy via STructural Similarityβ65Apr 1, 2026Updated 4 months ago
- Phonons from ML force fieldsβ24Mar 22, 2026Updated 4 months ago
- ORB forcefield models from Orbital Materialsβ613Aug 7, 2026Updated last week
- A molecular simulation package integrating MLFFs in MOFs for DACβ48Oct 17, 2025Updated 9 months ago
- β18Feb 26, 2026Updated 5 months ago
- Enhanced sampling in the representation space of atomistic neural networks.β17Updated this week
- β138May 3, 2026Updated 3 months ago
- Simple, predictable pricing with DigitalOcean hosting β’ AdAlways know what you'll pay with monthly caps and flat pricing. Enterprise-grade infrastructure trusted by 600k+ customers.
- Evaluation of universal machine learning force-fields https://doi.org/10.1021/acsmaterialslett.5c00093β14Jul 8, 2025Updated last year
- This repository contains the source code for Bayesian Learned Interatomic Potentials (BLIP)β34May 4, 2026Updated 3 months ago
- Benchmarking foundation Machine Learning Potentials with Lattice Thermal Conductivity from Anharmonic Phononsβ15Oct 30, 2024Updated last year
- Python package containing a variety of distance functions for crystals, as well as evaluation metrics for crystal generation.β32Jun 22, 2026Updated last month
- ALCHEMI Toolkit-Ops is a collection of optimized batch kernels to accelerate computational chemistry and material science workflows.β221Updated this week
- Heat-conductivity benchmark test for foundational machine-learning potentialsβ30Jun 28, 2026Updated last month
- Adds Orb Model functionality to LAMMPS via Python wrappingβ15Apr 1, 2025Updated last year
- β download and manipulate atomistic datasetsβ49Nov 25, 2025Updated 8 months ago
- OpenEquivariance: a fast, open-source GPU JIT kernel generator for the Clebsch-Gordon Tensor Product.β163Updated this week
- Open source password manager - Proton Pass β’ AdSecurely store, share, and autofill your credentials with Proton Pass, the end-to-end encrypted password manager trusted by millions.
- atomate2 is a library of computational materials science workflowsβ338Updated this week
- MACE_Osaka24 modelsβ29Apr 15, 2026Updated 4 months ago
- Self-describing sparse tensor data format for atomistic machine learning and beyondβ107Updated this week
- materials science related animationsβ13Jan 9, 2025Updated last year
- A flexible and performant framework for training machine learning potentials.β37Updated this week
- MOFSimBench: Evaluating universal machine learning interatomic potentials in metal-organic framework molecular modelingβ45Dec 17, 2025Updated 7 months ago
- jobflow is a library for writing computational workflows.β125Updated this week