deCIFer is a transformer-based model for crystal structure prediction, generating Crystallographic Information Files (CIFs) directly from powder X-ray diffraction (PXRD) data.
☆15Jul 16, 2026Updated this week
Alternatives and similar repositories for deCIFer
Users that are interested in deCIFer are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Wyckoff Transformer: Generation of Symmetric Crystals [ICML 2025]☆29Jun 8, 2026Updated last month
- 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
- ASE framework for Monte Carlo simulations with machine learned interatomic potentials☆27Updated this week
- CrysText: A Generative AI Approach for Text-Conditioned Crystal Structure Generation using LLM☆20Updated this week
- Development of DFT-trained machine-learning interatomic potentials for lithium niobate, with applications to large-scale MD simulations i…☆15Apr 5, 2026Updated 3 months ago
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- Benchmarking Large Language Models for Materials Science Tools☆16Sep 18, 2025Updated 10 months ago
- Generative framework for crystal structure prediction and de novo generation of inorganic crystals.☆52Jun 30, 2026Updated 2 weeks ago
- Crystal Host-Guided Generation☆19Apr 24, 2025Updated last year
- The first diffusion model for inorganic materials that explicitly incorporates electronic structure information☆20Jun 10, 2026Updated last month
- AMLP integrates dataset creation, input/output handling, and analysis for machine learning interatomic potentials. It supports Gaussian, …☆40Mar 9, 2026Updated 4 months ago
- Implementation for MOFFlow: Flow Matching for Structure Prediction of Metal-Organic Frameworks☆27Aug 28, 2025Updated 10 months ago
- ☆14Apr 9, 2025Updated last year
- JAX implementation of the NequIP neural network interatomic potential☆17Feb 24, 2026Updated 4 months ago
- Machine-learning-driven VASP interface using MACE potentials☆50Jul 10, 2026Updated last week
- Simple, predictable pricing with DigitalOcean hosting • AdAlways know what you'll pay with monthly caps and flat pricing. Enterprise-grade infrastructure trusted by 600k+ customers.
- Material Potential Library (MatPL) (formerly known as PWMLFF, https://github.com/LonxunQuantum/PWMLFF) is an open-source software package…☆15Updated this week
- Different utilities used by our group☆37Feb 6, 2026Updated 5 months ago
- Automation software for calculating anharmonic phonon properties☆27Jul 3, 2026Updated 2 weeks ago
- GAIA automates the generation of reactive MLIP datasets for atomistic simulations.☆28Nov 20, 2025Updated 7 months ago
- This package makes it easier for you to draw beautiful ternary diagram without pymatgen.☆23Jun 29, 2026Updated 2 weeks ago
- This is the data file associated with the publication "User-defined Electrostatic Potentials in DFT Supercell Calculations: Implementatio…☆16Apr 16, 2026Updated 3 months ago
- 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
- MOFSimBench: Evaluating universal machine learning interatomic potentials in metal-organic framework molecular modeling☆44Dec 17, 2025Updated 7 months ago
- Structural constraint integration in a generative model for the discovery of quantum materials☆34Oct 2, 2025Updated 9 months 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.
- Utility scripts and programs for VASP calculations☆29Updated this week
- OMNI-P2x: A universal neural network potential for excited states☆15Mar 19, 2026Updated 4 months ago
- The official code respository for "Rethinking the role of frames for SE(3)-invariant crystal structure modeling" (ICLR 2025)☆21Oct 16, 2025Updated 9 months ago
- Lightweight diffusion transformer for crystalline materials discovery☆24Updated this week
- An open-source multi-modal toolbox for extracting structured synthesis procedures and performance data from materials science literature …☆40Updated this week
- [ICML'26] Phonon fine-tuning (PFT) and [NeurIPS'25 AI4Mat] Nequix: Training a foundation model for materials on a budget☆76Apr 5, 2026Updated 3 months ago
- ☆18Feb 26, 2026Updated 4 months ago
- ☆17Jul 2, 2026Updated 2 weeks ago
- Sum-of-Gaussians Neural Network (SOG-Net) is a lightweight and versatile framework for integrating long-range interactions into machine l…☆35Dec 23, 2025Updated 6 months ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- A toolkit developed to predict and analyze PROTAC-mediated ternary complexes using AlphaFold3 and Boltz-1.☆43Jul 17, 2025Updated last year
- 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
- ☆16Apr 2, 2025Updated last year
- Tutorials of codes such as VASP, Quantum Espresso and Lammps☆14Jun 24, 2026Updated 3 weeks ago
- Code for Explainable Synthesizability Prediction of Inorganic Crystal Polymorphs using Large Language Models☆12Feb 19, 2025Updated last year
- Implementation for AtomMOF: All-Atom Flow Matching for MOF-Adsorbate Structure Prediction☆15Feb 15, 2026Updated 5 months ago
- ☆35Oct 24, 2025Updated 8 months ago