CrystalGRW: Generative Modeling of Crystal Structures with Targeted Properties via Geodesic Random Walks
☆15May 22, 2026Updated 2 months 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 5 months ago
- ☆17Updated this week
- Material Potential Library (MatPL) (formerly known as PWMLFF, https://github.com/LonxunQuantum/PWMLFF) is an open-source software package…☆15Updated this week
- SHRY (Suite for High-throughput generation of models with atomic substitutions implemented by python) is a tool for generating unique ord…☆15Feb 16, 2026Updated 5 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.
- DenseGNN: universal and scalable deeper graph neural networks for high-performance property prediction in crystals and molecules☆30Jan 3, 2025Updated last year
- ☆15Feb 17, 2025Updated last year
- A Python package for the creation of input files for CP2K, MACE-torch, MatterSim, SevenNet, ORB and Grace as well as the post-processing …☆26May 5, 2026Updated 2 months ago
- The first diffusion model for inorganic materials that explicitly incorporates electronic structure information☆20Jun 10, 2026Updated last month
- ASE framework for Monte Carlo simulations with machine learned interatomic potentials☆27Jul 15, 2026Updated last week
- An ASE-friendly implementation of the amorphous-to-crystalline (a2c) workflow.☆18Oct 19, 2025Updated 9 months ago
- ☆18Feb 26, 2026Updated 4 months ago
- A cellular automaton for simulation solid state reactions☆17Jul 13, 2026Updated last week
- ☆16Apr 22, 2025Updated last year
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- ☆23Mar 18, 2024Updated 2 years ago
- DFT-D3 interface☆12Apr 3, 2023Updated 3 years ago
- Machine-learning-driven VASP interface using MACE potentials☆50Jul 10, 2026Updated 2 weeks ago
- CGCNN with personal modifications for defect calculations☆15Jan 19, 2024Updated 2 years ago
- AMLP integrates dataset creation, input/output handling, and analysis for machine learning interatomic potentials. It supports Gaussian, …☆40Mar 9, 2026Updated 4 months ago
- Benchmark of crystal structure prediction algorithms☆15Jun 9, 2025Updated last year
- A Foundation Model for Crystal Structure Generation and Prediction☆149Mar 31, 2026Updated 3 months ago
- LibRPA is a library offering access to physical properties computed using many-body perturbation theory.☆19May 25, 2026Updated 2 months ago
- GAIA automates the generation of reactive MLIP datasets for atomistic simulations.☆28Nov 20, 2025Updated 8 months ago
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- BERTOS: transformer for oxidation state prediction☆15May 31, 2026Updated last month
- Automation software for calculating anharmonic phonon properties☆27Jul 3, 2026Updated 3 weeks ago
- Some tutorial-style examples for validating machine-learned interatomic potentials☆35Dec 4, 2023Updated 2 years ago
- Original implementation of CSPML☆29Dec 22, 2024Updated last year
- Different utilities used by our group☆38Feb 6, 2026Updated 5 months ago
- Local Environment-based Atomic Features☆13Dec 19, 2024Updated last year
- deCIFer is a transformer-based model for crystal structure prediction, generating Crystallographic Information Files (CIFs) directly from…☆15Jul 16, 2026Updated last week
- Wyckoff Transformer: Generation of Symmetric Crystals [ICML 2025]☆29Jun 8, 2026Updated last month
- Evaluation of universal machine learning force-fields https://doi.org/10.1021/acsmaterialslett.5c00093☆14Jul 8, 2025Updated last year
- 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.
- ☆11Nov 10, 2020Updated 5 years ago
- ☆20May 7, 2024Updated 2 years ago
- dataset augmentation for atomistic machine learning☆25Nov 21, 2025Updated 8 months ago
- Benchmarking Large Language Models for Materials Science Tools☆17Sep 18, 2025Updated 10 months ago
- MatInvent: Accelerating inverse materials design using generative diffusion models with reinforcement learning☆51May 28, 2026Updated last month
- The FPTE package is a collection of tools for finite pressure temperature elastic constants calculation. Features include, but are not l…☆17Jan 19, 2025Updated last year
- Official implementation of MultiMat (Newton 2025)☆24Mar 10, 2025Updated last year