Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIPs). It offers a growing set of evaluation methods alongside powerful visualization and comparison tools.
☆105Jan 28, 2026Updated 5 months ago
Alternatives and similar repositories for mlipx
Users that are interested in mlipx are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Compute neighbor lists for atomistic systems☆83Jul 9, 2026Updated last week
- 🌟 [NeurIPS '25 Spotlight] Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics …☆104Jul 2, 2026Updated 2 weeks ago
- Display and Edit Molecules (https://zndraw.icp.uni-stuttgart.de)☆50Jul 13, 2026Updated last week
- Tools for machine learnt interatomic potentials☆49Updated this week
- Enhanced sampling in the representation space of atomistic neural networks.☆15Jul 13, 2026Updated last week
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- Code for automated fitting of machine learned interatomic potentials.☆152Jul 14, 2026Updated last week
- ⚛ download and manipulate atomistic datasets☆49Nov 25, 2025Updated 7 months ago
- train and use graph-based ML models of potential energy surfaces☆127Jul 13, 2026Updated last week
- Machine Learned Interatomic Potential Tools☆25Jul 13, 2026Updated last week
- A flexible and performant framework for training machine learning potentials.☆37Jul 13, 2026Updated last week
- ☆137May 3, 2026Updated 2 months ago
- Zero Shot Molecular Generation via Similarity Kernels☆29Aug 27, 2025Updated 10 months ago
- DistMLIP: A Distributed Inference Library for Fast, Large Scale Atomistic Simulation☆97Sep 20, 2025Updated 10 months ago
- ORB forcefield models from Orbital Materials☆605Jul 9, 2026Updated last week
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- Quick Uncertainty and Entropy via STructural Similarity☆63Apr 1, 2026Updated 3 months ago
- Auto-differentiated descriptors using Enzyme☆12Apr 2, 2025Updated last year
- GRACE models and gracemaker (as implemented in TensorPotential package)☆97Jul 13, 2026Updated last week
- Self-describing sparse tensor data format for atomistic machine learning and beyond☆105Jul 10, 2026Updated last week
- ☆43May 8, 2026Updated 2 months ago
- A python library for calculating materials properties from the PES☆148Jul 10, 2026Updated last week
- CUDA implementations of MACE models☆23Aug 19, 2025Updated 11 months ago
- Particle-mesh based calculations of long-range interactions in PyTorch☆81Jul 1, 2026Updated 2 weeks ago
- An evaluation framework for machine learning models simulating high-throughput materials discovery.☆240Updated this week
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- MESS: Modern Electronic Structure Simulations☆43May 9, 2026Updated 2 months ago
- ML Performance and Extrapolation Guide (reference deployment https://ml-peg.stfc.ac.uk)☆52Updated this week
- JAX implementation of the NequIP neural network interatomic potential☆17Feb 24, 2026Updated 4 months ago
- pytorch implementation of dftd2 & dftd3 (not actively maintained)☆107Mar 11, 2026Updated 4 months ago
- Torch-native, batchable, atomistic simulations.☆477Jul 7, 2026Updated last week
- Benchmarking foundation Machine Learning Potentials with Lattice Thermal Conductivity from Anharmonic Phonons☆16Oct 30, 2024Updated last year
- Reproduction of CGCNN for predicting material properties☆27Jul 7, 2026Updated 2 weeks ago
- [NeurIPS 2024] Official implementation of the Efficiently Scaled Attention Interatomic Potential☆60Sep 26, 2025Updated 9 months ago
- This repository contains the source code for Bayesian Learned Interatomic Potentials (BLIP)☆34May 4, 2026Updated 2 months ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- Tools for geometric learning☆12Sep 26, 2025Updated 9 months ago
- atomate2 is a library of computational materials science workflows☆329Updated this week
- Python Workflow Definition - workflow interoperability for aiida, jobflow and pyiron☆18Jul 2, 2026Updated 2 weeks ago
- MACE foundation models (MP, OMAT, mh-1)☆280Jul 12, 2026Updated last week
- dataset augmentation for atomistic machine learning☆25Nov 21, 2025Updated 7 months ago
- Alchemical machine learning interatomic potentials☆36Nov 8, 2024Updated last year
- python workflow toolkit☆43Dec 23, 2025Updated 6 months ago