Structural constraint integration in a generative model for the discovery of quantum materials
☆35Oct 2, 2025Updated last year
Alternatives and similar repositories for SCIGEN
Users that are interested in SCIGEN 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 Host-Guided Generation☆19Apr 24, 2025Updated last year
- We present the virtual node graph neural network (VGNN) to address the challenges in phonon prediction.☆25Oct 28, 2024Updated 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 8 months ago
- Wyckoff Transformer: Generation of Symmetric Crystals [ICML 2025]☆34Updated this week
- diffusion models for material generation☆15May 14, 2026Updated 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.
- CGCNN with personal modifications for defect calculations☆15Jan 19, 2024Updated 2 years 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 8 months ago
- ☆31Sep 29, 2026Updated last month
- Space group equivariant crystal diffusion [NeurIPS 2025]☆28Apr 24, 2026Updated 6 months ago
- Different utilities used by our group☆39Sep 7, 2026Updated last month
- Equivariant Diffusion for Crystal Structure Prediction (ICML 2024)☆31Aug 20, 2024Updated 2 years ago
- Generative framework for crystal structure prediction and de novo generation of inorganic crystals.☆60Jun 30, 2026Updated 4 months ago
- This is a conditionally generative model for crystal structures based on a modified version of CDVAE.☆44Apr 13, 2026Updated 6 months ago
- An LLM system for the ultra-accurate (TPR=98.8%) prediction of the synthesizability and precursors of crystal structures☆44Aug 7, 2026Updated 2 months ago
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- Universal Ensemble-Embedding Graph Neural Network for Direct Prediction of Optical Spectra from Crystal Structures☆34Dec 19, 2024Updated last year
- ☆15Dec 6, 2024Updated last year
- deCIFer is a transformer-based model for crystal structure prediction, generating Crystallographic Information Files (CIFs) directly from…☆17Oct 2, 2026Updated 3 weeks ago
- [ICLR 2024] The implementation for the paper "Space Group Constrained Crystal Generation"☆75Feb 5, 2026Updated 8 months ago
- Phonons from ML force fields☆24Mar 22, 2026Updated 7 months ago
- CrystalGRW: Generative Modeling of Crystal Structures with Targeted Properties via Geodesic Random Walks☆15May 22, 2026Updated 5 months ago
- ☆30Oct 16, 2026Updated 2 weeks ago
- pymatgen-analysis-alloys is an add-on package for pymatgen intended to contain useful classes for describing alloy systems and analyzing …☆19Apr 24, 2026Updated 6 months ago
- MatInvent: Accelerating inverse materials design using generative diffusion models with reinforcement learning☆54Sep 15, 2026Updated last month
- 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 Python package for the creation of input files for CP2K, MACE-torch, MatterSim, SevenNet, ORB and Grace as well as the post-processing …☆27Sep 1, 2026Updated 2 months ago
- AI for crystal materials☆205Updated this week
- [Nature Communications] Official code for "Siamese Foundation Models for Crystal Structure Prediction".☆18May 13, 2026Updated 5 months ago
- Sum-of-Gaussians Neural Network (SOG-Net) is a lightweight and versatile framework for integrating long-range interactions into machine l…☆36Dec 23, 2025Updated 10 months ago
- ☆15Feb 19, 2025Updated last year
- A python package for fast building amorphous solids and liquid mixtures from @materialsproject computed structures and machine learning i…☆11Apr 22, 2026Updated 6 months ago
- A Benchmarking Framework for Crystal GNNs☆22Jan 3, 2024Updated 2 years ago
- Code repository for a tutorial based on the "Direct prediction of phonon density of states with Euclidean neural networks"☆31Nov 11, 2023Updated 2 years ago
- ☆12Sep 1, 2025Updated last year
- 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.
- CrysText: A Generative AI Approach for Text-Conditioned Crystal Structure Generation using LLM☆22Jul 14, 2026Updated 3 months ago
- Original implementation of CSPML☆29Dec 22, 2024Updated last year
- Equivariant machine learning model for predicting self-consistent Hubbard parameters☆21Apr 13, 2026Updated 6 months ago
- The first diffusion model for inorganic materials that explicitly incorporates electronic structure information☆25Aug 4, 2026Updated 2 months ago
- Code for “FlowMM Generating Materials with Riemannian Flow Matching” and "FlowLLM: Flow Matching for Material Generation with Large Langu…☆185Oct 29, 2024Updated 2 years ago
- Primer of crystal symmetry and space group☆17Jan 7, 2026Updated 9 months ago
- Useful tools integrated for VASP/Wannier90 interface☆13Aug 31, 2022Updated 4 years ago