⚛ download and manipulate atomistic datasets
☆49Nov 25, 2025Updated 6 months ago
Alternatives and similar repositories for load-atoms
Users that are interested in load-atoms are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Cross-platform Optimizer for ML Interatomic Potentials☆24Aug 31, 2025Updated 8 months ago
- train and use graph-based ML models of potential energy surfaces☆123May 7, 2026Updated 3 weeks ago
- Julia implementation of algorithm for counting primitive rings in an atomistic structure. Useful for materials simulations☆18Nov 28, 2023Updated 2 years ago
- dataset augmentation for atomistic machine learning☆23Nov 21, 2025Updated 6 months ago
- A 22.9 million carbon atom dataset☆16Mar 7, 2023Updated 3 years ago
- Deploy open-source AI quickly and easily - Special Bonus Offer • AdRunpod Hub is built for open source. One-click deployment and autoscaling endpoints without provisioning your own infrastructure.
- Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…☆103Jan 28, 2026Updated 4 months ago
- A python library for calculating materials properties from the PES☆142Updated this week
- Some tutorial-style examples for validating machine-learned interatomic potentials☆34Dec 4, 2023Updated 2 years ago
- Alchemical machine learning interatomic potentials☆34Nov 8, 2024Updated last year
- This is a repository containing an advanced tutorial for jobflow (https://github.com/materialsproject/jobflow) related to computational …☆17Jun 5, 2023Updated 2 years ago
- 🌟 [NeurIPS '25 Spotlight] Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics …☆100Apr 16, 2026Updated last month
- Library for Crystal Symmetry in Rust☆75Updated this week
- Create atomistic structures with ASE, rdkit and packmol☆26May 19, 2026Updated last week
- [EMNLP '25] A web app and Python API for multi-modal RAG framework to ground LLMs on high-fidelity materials informatics. An agentic mate…☆94Nov 11, 2025Updated 6 months ago
- 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.
- ORB forcefield models from Orbital Materials☆586Updated this week
- Computing representations for atomistic machine learning☆81May 22, 2026Updated last week
- ☆42May 14, 2026Updated 2 weeks ago
- Tools for machine learnt interatomic potentials☆46Apr 27, 2026Updated last month
- Torch-native, batchable, atomistic simulations.☆462May 22, 2026Updated last week
- A collection of files related to machine learning force fields☆23Oct 25, 2023Updated 2 years ago
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆85May 19, 2026Updated last week
- atomate2 is a library of computational materials science workflows☆312Updated this week
- Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemis…☆123Updated this week
- End-to-end encrypted email - Proton Mail • AdSpecial offer: 40% Off Yearly / 80% Off First Month. All Proton services are open source and independently audited for security.
- ☆131May 3, 2026Updated 3 weeks ago
- scalable molecular simulation☆141Apr 28, 2026Updated last month
- Code for automated fitting of machine learned interatomic potentials.☆148May 14, 2026Updated 2 weeks ago
- A vectorised implementation of the Debye Scattering Equation on CPU and GPU☆37Dec 19, 2024Updated last year
- ☆17Mar 24, 2025Updated last year
- ☆25Aug 20, 2025Updated 9 months ago
- An evaluation framework for machine learning models simulating high-throughput materials discovery.☆225May 21, 2026Updated last week
- Tutorial to learn basic features of atomate2☆15Sep 17, 2024Updated last year
- Materials science with Python at the atomic-scale☆235May 20, 2026Updated last 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.
- pytorch implementation of dftd2 & dftd3 (not actively maintained)☆105Mar 11, 2026Updated 2 months ago
- Compute neighbor lists for atomistic systems☆80May 22, 2026Updated last week
- Machine Learned Interatomic Potential Tools☆25Updated this week
- quacc is a flexible platform for computational materials science and quantum chemistry that is built for the big data era.☆262May 21, 2026Updated last week
- Adds Orb Model functionality to LAMMPS via Python wrapping☆15Apr 1, 2025Updated last year
- Heat-conductivity benchmark test for foundational machine-learning potentials☆30Jan 29, 2026Updated 4 months ago
- Jupyter Book source files for 2022 MSD summer research internship.☆14Jul 10, 2023Updated 2 years ago