Benchmark of crystal structure prediction algorithms
☆15Jun 9, 2025Updated 10 months ago
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☆14May 5, 2025Updated 11 months ago
- ☆11Feb 1, 2025Updated last year
- This is the source code of CubicGAN generating cubic crystal structures using improved WGAN.☆10Jun 6, 2022Updated 3 years ago
- BERTOS: transformer for oxidation state prediction☆15Apr 18, 2025Updated 11 months ago
- Machine learning model for crystal lattice constant prediction☆14Mar 17, 2021Updated 5 years ago
- Wordpress hosting with auto-scaling on Cloudways • AdFully Managed hosting built for WordPress-powered businesses that need reliable, auto-scalable hosting. Cloudways SafeUpdates now available.
- ☆18Sep 12, 2023Updated 2 years ago
- A Python package for adding uncertainties to neural network models of chemical systems.☆27Jul 5, 2022Updated 3 years ago
- Software for evaluating pareto-optimal synthesis pathways☆24Jun 10, 2024Updated last year
- Equivariant Diffusion for Crystal Structure Prediction (ICML 2024)☆29Aug 20, 2024Updated last year
- A self-adaptive spin-constraining scheme based on cDFT, operating as an extension to VASP☆34Nov 10, 2024Updated last year
- Utility to construct and operate on Hamiltonians from the Projections of DFT wfc on Atomic Orbital bases (PAO)☆46Mar 26, 2026Updated 2 weeks ago
- A tool for finding optimized SQS structures tool written in C++☆66Mar 28, 2026Updated 2 weeks ago
- Introducing AlloyBERT: a transformer encoder-based model for predicting alloy properties from textual inputs. Leveraging RoBERTa and self…☆12Aug 5, 2024Updated last year
- cp2k postprocessing tools☆79Feb 21, 2026Updated last month
- Wordpress hosting with auto-scaling on Cloudways • AdFully Managed hosting built for WordPress-powered businesses that need reliable, auto-scalable hosting. Cloudways SafeUpdates now available.
- Physics Informed Neural Network constrained to follow Gibbs Free Energy Equation☆18Jul 7, 2025Updated 9 months ago
- This add-on to pymatgen provides tools for analyzing diffusion in materials.☆137Updated this week
- A collection of tips, scripts, tools and files to improve your workflow, or simply help you start with ab initio Molecular Dynamics (AIMD…☆27May 25, 2023Updated 2 years ago
- Helpers for working with pymatgen structure graphs.☆12Feb 4, 2025Updated last year
- Semi-Supervised Anomaly Detection and Supervised Regression Approaches for Poisson's Ratio Prediction☆10May 7, 2025Updated 11 months ago
- A web application to unlock primary biodiversity data from published literature☆14Mar 3, 2020Updated 6 years ago
- ☆29Oct 17, 2024Updated last year
- Fast Genetic Programming☆11Oct 10, 2019Updated 6 years ago
- Uncertainty Quantification for Materials Property Prediction: a Benchmark Study☆17Aug 19, 2024Updated last year
- NordVPN Special Discount Offer • AdSave on top-rated NordVPN 1 or 2-year plans with secure browsing, privacy protection, and support for for all major platforms.
- Materials Project Tool : An useful tool for manipulating, analying and visualization input and output of materials simulation codes.☆18Dec 8, 2022Updated 3 years ago
- Codes and models for "Semi-supervised machine-learning classification of materials synthesis procedures". (https://doi.org/10.1038/s41524…☆10Apr 24, 2022Updated 3 years ago
- pymatgen-analysis-alloys is an add-on package for pymatgen intended to contain useful classes for describing alloy systems and analyzing …☆16Oct 31, 2025Updated 5 months ago
- SCAKS-Hub: A flask-powered web app for micro-kinetics analysis☆12Mar 5, 2019Updated 7 years ago
- Fermi surface viewer providing multiple representation schemes☆23Sep 4, 2025Updated 7 months ago
- 高通量建立vasp模型和批量分析模型性质（High throughput VASP model and batch analysis model properties）☆13Aug 23, 2021Updated 4 years ago
- AlphaCrytal: Contact map based deep learning algorithm for crystal structure prediction☆11Aug 18, 2023Updated 2 years ago
- Plots for "Machine-learned and codified synthesis parameters of oxide materials" in the journal Scientific Data☆14Jul 6, 2017Updated 8 years ago
- [NeurIPS 2025 Spotlight] E2Former: An Efficient and Equivariant Transformer with Linear-Scaling Tensor Products☆22Feb 16, 2026Updated last month
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- SLICES: An Invertible, Invariant, and String-based Crystal Representation [2023, Nature Communications] MatterGPT, SLICES-PLUS☆140Mar 3, 2026Updated last month
- a workflow to do constant potential thermodynamic integration in VASP☆12Dec 19, 2024Updated last year
- Official Repository for the ICLR 2022 paper "Generalization of Neural Combinatorial Solvers through the Lens of Adversarial Robustness"☆13Nov 20, 2022Updated 3 years ago
- Python tools to handle CP2K output files☆50Mar 30, 2026Updated last week
- Tutorials of codes such as VASP, Quantum Espresso and Lammps☆14Sep 13, 2025Updated 6 months ago
- Structure-based out-of-distribution (OOD) material property prediction: a benchmark study☆15May 17, 2025Updated 10 months ago
- ☆11Jan 17, 2025Updated last year