Some tutorial-style examples for validating machine-learned interatomic potentials
☆34Dec 4, 2023Updated 2 years ago
Alternatives and similar repositories for how-to-validate-potentials
Users that are interested in how-to-validate-potentials are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- train and use graph-based ML models of potential energy surfaces☆122Mar 9, 2026Updated last month
- `quansino` is a modular package based on the Atomic Simulation Environment (ASE) for quickly building custom Monte Carlo algorithms☆29Apr 27, 2026Updated last week
- ⚛ download and manipulate atomistic datasets☆49Nov 25, 2025Updated 5 months ago
- A Benchmarking Framework for Crystal GNNs☆21Jan 3, 2024Updated 2 years ago
- Machine Learning Interatomic Potentials with the Atomic Cluster Expansion☆72Apr 22, 2026Updated 2 weeks ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- Python bindings for the `buildcell` program for Ab Initio Random Structure Searching (AIRSS)☆19Apr 18, 2026Updated 2 weeks ago
- A python library for calculating materials properties from the PES☆140Updated this week
- Alchemical machine learning interatomic potentials☆34Nov 8, 2024Updated last year
- Heat-conductivity benchmark test for foundational machine-learning potentials☆30Jan 29, 2026Updated 3 months ago
- Generate symmetrized force constants☆27Apr 30, 2026Updated last week
- NequIP extension package that adapts the Allegro equivariant GNN architecture to predict the electric response of materials☆37Mar 19, 2026Updated last month
- ASE framework for Monte Carlo simulations with machine learned interatomic potentials☆23Apr 21, 2026Updated 2 weeks ago
- 🌟 [NeurIPS '25 Spotlight] Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics …☆98Apr 16, 2026Updated 2 weeks ago
- MLP training for molecular systems☆59Updated this week
- 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.
- Code for automated fitting of machine learned interatomic potentials.☆145Apr 23, 2026Updated last week
- Reproduction of CGCNN for predicting material properties☆27Apr 6, 2026Updated last month
- Collective atomic modulation analysis with irreducible space-group representation☆18Updated this week
- A collection of files related to machine learning force fields☆22Oct 25, 2023Updated 2 years ago
- A 22.9 million carbon atom dataset☆16Mar 7, 2023Updated 3 years ago
- Allen-Feldman thermal conductivity compatible to GULP implementation☆22Apr 1, 2025Updated last year
- JAX implementation of the NequIP neural network interatomic potential☆17Feb 24, 2026Updated 2 months ago
- Band structure unfolding made easy!☆63Apr 28, 2026Updated last week
- CatBench - Benchmark Framework of Machine Learning Interatomic Potentials in Adsorption Energy Predictions☆52Apr 19, 2026Updated 2 weeks ago
- Bare Metal GPUs on DigitalOcean Gradient AI • AdPurpose-built for serious AI teams training foundational models, running large-scale inference, and pushing the boundaries of what's possible.
- Fully validating pure-python CP2K input file tools including preprocessing capabilities☆59Apr 27, 2026Updated last week
- ☆15Oct 1, 2023Updated 2 years ago
- Particle-mesh based calculations of long-range interactions in PyTorch☆79Apr 1, 2026Updated last month
- Universal interatomic potentials for advanced materials modeling☆201Apr 27, 2026Updated last week
- Julia implementation of algorithm for counting primitive rings in an atomistic structure. Useful for materials simulations☆18Nov 28, 2023Updated 2 years ago
- A molecular simulation package integrating MLFFs in MOFs for DAC☆47Oct 17, 2025Updated 6 months ago
- CrystalGRW: Generative Modeling of Crystal Structures with Targeted Properties via Geodesic Random Walks☆14Sep 22, 2025Updated 7 months ago
- Code for Explainable Synthesizability Prediction of Inorganic Crystal Polymorphs using Large Language Models☆12Feb 19, 2025Updated last year
- An ASE-friendly implementation of the amorphous-to-crystalline (a2c) workflow.☆18Oct 19, 2025Updated 6 months ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- ☆109Feb 23, 2026Updated 2 months ago
- A tool for finding optimized SQS structures tool written in C++☆70Apr 22, 2026Updated 2 weeks ago
- ab-Initio Configuration Sampling tool kit (abICS)☆20Dec 13, 2025Updated 4 months ago
- Machine Learned Interatomic Potential Tools☆25Apr 27, 2026Updated last week
- Tools for Phono(3)py power users.☆37Oct 23, 2023Updated 2 years ago
- Materials science with Python at the atomic-scale☆234Apr 20, 2026Updated 2 weeks ago
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆84Apr 15, 2026Updated 3 weeks ago