CrystalGRW: Generative Modeling of Crystal Structures with Targeted Properties via Geodesic Random Walks
☆15May 22, 2026Updated 3 weeks ago
Alternatives and similar repositories for crystalgrw
Users that are interested in crystalgrw are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆12Dec 13, 2023Updated 2 years ago
- JAX implementation of the NequIP neural network interatomic potential☆17Feb 24, 2026Updated 3 months ago
- ☆23Mar 18, 2024Updated 2 years ago
- DFT-D3 interface☆12Apr 3, 2023Updated 3 years ago
- LibRPA is a library offering access to physical properties computed using many-body perturbation theory.☆17May 25, 2026Updated 3 weeks ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- Original implementation of CSPML☆29Dec 22, 2024Updated last year
- ☆11Nov 10, 2020Updated 5 years ago
- OMNI-P2x: A universal neural network potential for excited states☆14Mar 19, 2026Updated 2 months ago
- ☆20May 7, 2024Updated 2 years ago
- variational free-energy of dense hydrogen☆14Sep 25, 2023Updated 2 years ago
- ☆13Nov 2, 2024Updated last year
- An ASE-friendly implementation of the amorphous-to-crystalline (a2c) workflow.☆18Oct 19, 2025Updated 7 months ago
- E(n) Equivariant GNN in jax☆14Aug 31, 2023Updated 2 years ago
- This repository contains neccessary code to train AnisoNet, an equivariant graph neural network for predicting dielectric tensors of crys…☆14Feb 20, 2026Updated 3 months ago
- AI Agents on DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- Code for Explainable Synthesizability Prediction of Inorganic Crystal Polymorphs using Large Language Models☆12Feb 19, 2025Updated last year
- Quantum GAN algorithm based on MPS, realized by Julia.☆11Apr 5, 2019Updated 7 years ago
- GAIA automates the generation of reactive MLIP datasets for atomistic simulations.☆28Nov 20, 2025Updated 6 months ago
- Generate isosurface from density data☆14May 21, 2026Updated 3 weeks ago
- AIRSS works together with VASP.☆15Dec 8, 2022Updated 3 years ago
- Some tutorial-style examples for validating machine-learned interatomic potentials☆34Dec 4, 2023Updated 2 years ago
- Torch-native C++/CUDA library to accelerate tensor-product layers in MLIPs☆63May 27, 2026Updated 2 weeks ago
- CatBench - Benchmark Framework of Machine Learning Interatomic Potentials in Adsorption Energy Predictions☆55Apr 19, 2026Updated last month
- The discovery of novel functional materials with targeted properties remains a fundamental challenge in materials science. In this work, …☆28Dec 30, 2025Updated 5 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.
- WuLiXueBao magazine article - automatic differentiation.☆15Feb 3, 2022Updated 4 years ago
- Evaluation of universal machine learning force-fields https://doi.org/10.1021/acsmaterialslett.5c00093☆10Jul 8, 2025Updated 11 months ago
- The latest stable release for the crystal structure prediction code FUSE☆13Oct 28, 2025Updated 7 months ago
- Volterra Integral Equation Solver☆12Feb 3, 2016Updated 10 years ago
- Bayesian Optimization with multiple tiers of objectives, which can flexibly depend on model inputs and outputs☆14Sep 10, 2025Updated 9 months ago
- Wyckoff Transformer: Generation of Symmetric Crystals [ICML 2025]☆30Jun 8, 2026Updated last week
- ☆12Feb 15, 2026Updated 4 months ago
- [npj Comp. Mat.] Higher-order equivariant neural networks for charge density prediction in materials☆74Feb 21, 2025Updated last year
- Different utilities used by our group☆36Feb 6, 2026Updated 4 months ago
- Serverless GPU API endpoints on Runpod - Get Bonus Credits • AdSkip the infrastructure headaches. Auto-scaling, pay-as-you-go, no-ops approach lets you focus on innovating your application.
- Automatic construction of wannier functions for any 3D transition metal based system with or without SOC☆15Feb 18, 2022Updated 4 years ago
- Analyse molecular dynamics simulations of solid-state ion transport by assigning mobile ions to discrete sites☆18Jun 2, 2026Updated last week
- ☆12Mar 16, 2021Updated 5 years ago
- Collective atomic modulation analysis with irreducible space-group representation☆18Jun 8, 2026Updated last week
- ☆12Sep 1, 2025Updated 9 months ago
- The Element Movers Distance for chemical composition similarity☆38Mar 21, 2025Updated last year
- Finite-temperature variational Monte Carlo calculation of uniform electron gas using neural canonical transformation.☆16Jun 17, 2023Updated 2 years ago