atomind-ai / mlip-arenaLinks
🌟 [NeurIPS '25 Spotlight] Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics https://openreview.net/forum?id=SAT0KPA5UO
☆88Updated last week
Alternatives and similar repositories for mlip-arena
Users that are interested in mlip-arena are comparing it to the libraries listed below
Sorting:
- Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…☆96Updated last month
- Compute neighbor lists for atomistic systems☆73Updated this week
- Train, fine-tune, and manipulate machine learning models for atomistic systems☆54Updated last week
- ⚛ download and manipulate atomistic datasets☆48Updated 2 months ago
- PhaseForge is a framework for high-throughput alloy phase diagram prediction using machine learning interatomic potentials (MLIPs) integr…☆58Updated 2 months ago
- Particle-mesh based calculations of long-range interactions in PyTorch☆70Updated last week
- Alchemical machine learning interatomic potentials☆33Updated last year
- ☆41Updated last week
- Quick Uncertainty and Entropy via STructural Similarity☆56Updated 3 weeks ago
- Active Learning for Machine Learning Potentials☆63Updated 2 months ago
- MACE_Osaka24 models☆25Updated last year
- Atomistic machine learning models you can use everywhere for everything☆33Updated last week
- Collection of tutorials to use the MACE machine learning force field.☆51Updated 2 weeks ago
- Display and Edit Molecules (https://zndraw.icp.uni-stuttgart.de)☆49Updated last week
- ☆32Updated 4 months ago
- train and use graph-based ML models of potential energy surfaces☆119Updated last month
- Python package to interact with high-dimensional representations of the chemical elements☆48Updated last week
- GRACE models and gracemaker (as implemented in TensorPotential package)☆81Updated last month
- Computing representations for atomistic machine learning☆75Updated last week
- Some tutorial-style examples for validating machine-learned interatomic potentials☆34Updated 2 years ago
- A unified platform for fine-tuning atomistic foundation models in chemistry and materials science☆71Updated last week
- python workflow toolkit☆43Updated last month
- A molecular simulation package integrating MLFFs in MOFs for DAC☆40Updated 3 months ago
- ☆117Updated 3 weeks ago
- ☆22Updated last year
- A foundational potential energy dataset for materials☆50Updated 3 weeks ago
- Code for automated fitting of machine learned interatomic potentials.☆134Updated 2 weeks ago
- Library for Crystal Symmetry in Rust☆69Updated last week
- A python library for accessing the ICSD API Client. Under no affiliation with Fitz-Karlsruhe, please see https://icsd.fiz-karlsruhe.de/in…☆21Updated last year
- MACE-OFF23 models☆59Updated last year