Alchemical machine learning interatomic potentials
☆34Nov 8, 2024Updated last year
Alternatives and similar repositories for alchemical-mlip
Users that are interested in alchemical-mlip are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- An ASE-friendly implementation of the amorphous-to-crystalline (a2c) workflow.☆18Oct 19, 2025Updated 5 months ago
- 🌟 [NeurIPS '25 Spotlight] Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics …☆95Updated this week
- ☆47Apr 6, 2026Updated last week
- Active Learning for Machine Learning Potentials☆67Feb 3, 2026Updated 2 months ago
- DiffSyn: A Generative Diffusion Approach to Materials Synthesis Planning (Nature Computational Science, 2026)☆38Feb 10, 2026Updated 2 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.
- Code for Explainable Synthesizability Prediction of Inorganic Crystal Polymorphs using Large Language Models☆12Feb 19, 2025Updated last year
- Equitrain: A Unified Framework for Training and Fine-tuning Machine Learning Interatomic Potentials☆11Jan 28, 2026Updated 2 months ago
- Cross-platform Optimizer for ML Interatomic Potentials☆24Aug 31, 2025Updated 7 months ago
- A python library for calculating materials properties from the PES☆136Apr 6, 2026Updated last week
- JAX implementation of the NequIP neural network interatomic potential☆17Feb 24, 2026Updated last month
- Modulated automation of cluster expansion based on atomate2 and Jobflow☆12Apr 6, 2026Updated last week
- A molecular simulation package integrating MLFFs in MOFs for DAC☆45Oct 17, 2025Updated 5 months ago
- An evaluation framework for machine learning models simulating high-throughput materials discovery.☆218Updated this week
- SevenNet - a graph neural network interatomic potential package supporting efficient multi-GPU parallel molecular dynamics simulations.☆241Apr 7, 2026Updated last week
- GPUs on demand by Runpod - Special Offer Available • AdRun AI, ML, and HPC workloads on powerful cloud GPUs—without limits or wasted spend. Deploy GPUs in under a minute and pay by the second.
- Compute neighbor lists for atomistic systems☆74Updated this week
- Quick Uncertainty and Entropy via STructural Similarity☆58Apr 1, 2026Updated last week
- ⚛ download and manipulate atomistic datasets☆49Nov 25, 2025Updated 4 months ago
- ☆11Nov 3, 2019Updated 6 years ago
- This repository contains neccessary code to train AnisoNet, an equivariant graph neural network for predicting dielectric tensors of crys…☆13Feb 20, 2026Updated last month
- A collection of files related to machine learning force fields☆22Oct 25, 2023Updated 2 years ago
- This is a repository containing an advanced tutorial for jobflow (https://github.com/materialsproject/jobflow) related to computational …☆17Jun 5, 2023Updated 2 years ago
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆80Updated this week
- GRACE models and gracemaker (as implemented in TensorPotential package)☆89Mar 6, 2026Updated last month
- 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.
- ☆15Feb 5, 2025Updated last year
- Collection of tutorials to use the MACE machine learning force field.☆54Jan 22, 2026Updated 2 months ago
- A Benchmarking Framework for Crystal GNNs☆21Jan 3, 2024Updated 2 years ago
- Computing representations for atomistic machine learning☆79Apr 2, 2026Updated last week
- Tools for machine learnt interatomic potentials☆44Updated this week
- MCMC-based algorithm for sampling surface reconstructions☆41Mar 1, 2026Updated last month
- Torch-native, batchable, atomistic simulations.☆444Updated this week
- MatID is a Python package for identifying and analyzing atomistic systems based on their structure.☆14Aug 26, 2025Updated 7 months ago
- [NeurIPS 2024] Official implementation of the Efficiently Scaled Attention Interatomic Potential☆60Sep 26, 2025Updated 6 months ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- Some tutorial-style examples for validating machine-learned interatomic potentials☆34Dec 4, 2023Updated 2 years ago
- Library for Crystal Symmetry in Rust☆70Apr 7, 2026Updated last week
- Code repo of Automated MUltiscale Simulation Environment (AMUSE) for multiscale modeling of heterogenous catalytic reactions☆24Nov 12, 2024Updated last year
- Python interface for the zeo++ package☆17Aug 15, 2025Updated 7 months ago
- ☆22Mar 18, 2024Updated 2 years ago
- Unsupervised identification and analysis of ion-hopping events in solid state electrolytes.☆15Dec 19, 2025Updated 3 months ago
- Universal interatomic potentials for advanced materials modeling☆195Mar 31, 2026Updated 2 weeks ago