Benchmark of crystal structure prediction algorithms
☆16Jun 9, 2025Updated last year
Alternatives and similar repositories for cspbenchmark
Users that are interested in cspbenchmark are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Crystal structure prediction using neural network potential and age-fitness Pareto genetic algorithm☆13May 5, 2025Updated last year
- ☆13Feb 1, 2025Updated last year
- BERTOS: transformer for oxidation state prediction☆16Aug 21, 2026Updated last month
- This is the source code of CubicGAN generating cubic crystal structures using improved WGAN.☆11Jun 6, 2022Updated 4 years ago
- CGCNN with personal modifications for defect calculations☆15Jan 19, 2024Updated 2 years 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.
- CrystalGRW: Generative Modeling of Crystal Structures with Targeted Properties via Geodesic Random Walks☆15May 22, 2026Updated 4 months ago
- Machine learning model for crystal lattice constant prediction☆14Mar 17, 2021Updated 5 years ago
- Semi-supervised learning code + CAVD + BVSE + QE-NEB for identifying prospective ion conductors☆15Sep 24, 2022Updated 4 years ago
- Local Environment-based Atomic Features☆13Dec 19, 2024Updated last year
- SHRY (Suite for High-throughput generation of models with atomic substitutions implemented by python) is a tool for generating unique ord…☆15Feb 16, 2026Updated 7 months ago
- Original implementation of CSPML☆29Dec 22, 2024Updated last year
- Semi-Supervised Anomaly Detection and Supervised Regression Approaches for Poisson's Ratio Prediction☆10May 7, 2025Updated last year
- Tool to analyze the charge evolution in a reaction pathway as derived from the nudged elastic band (NEB) method in VASP☆16Jan 2, 2022Updated 4 years ago
- ☆15Dec 4, 2024Updated 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.
- AlphaCrytal: Contact map based deep learning algorithm for crystal structure prediction☆11Aug 18, 2023Updated 3 years ago
- ☆18Sep 12, 2023Updated 3 years ago
- Implementation for AtomMOF: All-Atom Flow Matching for MOF-Adsorbate Structure Prediction☆19Feb 15, 2026Updated 7 months ago
- Visualize interactively phonon dispersions and their eigenvectors☆15Feb 7, 2025Updated last year
- Materials Project Tool : An useful tool for manipulating, analying and visualization input and output of materials simulation codes.☆18Dec 8, 2022Updated 3 years ago
- Uncertainty Quantification for Materials Property Prediction: a Benchmark Study☆17Aug 19, 2024Updated 2 years ago
- MOFSimBench: Evaluating universal machine learning interatomic potentials in metal-organic framework molecular modeling☆48Dec 17, 2025Updated 9 months ago
- A Large Language Model of the CIF format for Crystal Structure Generation☆167Mar 16, 2026Updated 6 months ago
- ☆16Jun 13, 2023Updated 3 years 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.
- This is a conditionally generative model for crystal structures based on a modified version of CDVAE.☆44Apr 13, 2026Updated 5 months ago
- A cellular automaton for simulation solid state reactions☆20Sep 14, 2026Updated 3 weeks ago
- Equivariant Diffusion for Crystal Structure Prediction (ICML 2024)☆31Aug 20, 2024Updated 2 years ago
- Automation software for calculating anharmonic phonon properties☆29Aug 19, 2026Updated last month
- A Python package for adding uncertainties to neural network models of chemical systems.☆27Jul 5, 2022Updated 4 years ago
- We present the virtual node graph neural network (VGNN) to address the challenges in phonon prediction.☆26Oct 28, 2024Updated last year
- AI boosted Q-robot for VASP daily processing.☆15Sep 26, 2026Updated last week
- ☆50Sep 16, 2025Updated last year
- Code for the paper titled "The Design Space of E(3)-Equivariant Atom-Centered Interatomic Potentials".☆18Nov 7, 2024Updated last year
- 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.
- This is the data file associated with the publication "User-defined Electrostatic Potentials in DFT Supercell Calculations: Implementatio…☆17Apr 16, 2026Updated 5 months ago
- A Python package for the creation of input files for CP2K, MACE-torch, MatterSim, SevenNet, ORB and Grace as well as the post-processing …☆26Sep 1, 2026Updated last month
- The latest stable release for the crystal structure prediction code FUSE☆13Oct 28, 2025Updated 11 months ago
- Wyckoff Transformer: Generation of Symmetric Crystals [ICML 2025]☆34Updated this week
- Material Potential Library (MatPL) (formerly known as PWMLFF, https://github.com/LonxunQuantum/PWMLFF) is an open-source software package…☆22Sep 28, 2026Updated last week
- Official repository for the paper "Higher-Rank Irreducible Cartesian Tensors for Equivariant Message Passing".☆21Dec 4, 2025Updated 10 months ago
- `quansino` is a modular package based on the Atomic Simulation Environment (ASE) for quickly building custom Monte Carlo algorithms☆29Updated this week