Space group equivariant crystal diffusion [NeurIPS 2025]
☆24Apr 24, 2026Updated 2 months ago
Alternatives and similar repositories for sgequidiff
Users that are interested in sgequidiff 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
- ☆35Oct 24, 2025Updated 8 months ago
- An SE(3)-invariant autoencoder for generating the periodic structure of materials [ICLR 2022]☆26Oct 8, 2024Updated last year
- [ICLR 2024] The implementation for the paper "Space Group Constrained Crystal Generation"☆69Feb 5, 2026Updated 5 months ago
- Structural constraint integration in a generative model for the discovery of quantum materials☆34Oct 2, 2025Updated 9 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.
- Calculate the required k-point density from the input geometry for periodic quantum chemistry calculations☆23Nov 8, 2022Updated 3 years ago
- Source code for generating materials with 20 space groups using PGCGM☆34Dec 15, 2022Updated 3 years ago
- Benchmarking foundation Machine Learning Potentials with Lattice Thermal Conductivity from Anharmonic Phonons☆16Oct 30, 2024Updated last year
- Equivariant machine learning model for predicting self-consistent Hubbard parameters☆18Apr 13, 2026Updated 3 months ago
- MatInvent: Accelerating inverse materials design using generative diffusion models with reinforcement learning☆50May 28, 2026Updated last month
- ☆13Nov 16, 2022Updated 3 years ago
- ☆12Dec 15, 2023Updated 2 years ago
- Terminal based crystal structure viewer☆15Jun 19, 2026Updated last month
- [NeurIPS 2023] The implementation for the paper "Crystal Structure Prediction by Joint Equivariant Diffusion"☆173Apr 14, 2025Updated last year
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- Benchmark for generative models for materials☆52Apr 27, 2026Updated 2 months ago
- A text-guided diffusion model for crystal structure generation☆80May 30, 2025Updated last year
- A RL framework for Crystal Structure Generation using GRPO☆59May 14, 2026Updated 2 months ago
- This repository contains neccessary code to train AnisoNet, an equivariant graph neural network for predicting dielectric tensors of crys…☆14Feb 20, 2026Updated 5 months ago
- Crystal structure prediction using neural network potential and age-fitness Pareto genetic algorithm☆14May 5, 2025Updated last year
- Chemically Directed Atom Swap Hopping -- Crystal structure prediction by swapping atoms in unfavourable chemical environments☆22Apr 19, 2023Updated 3 years ago
- ☆30Nov 12, 2025Updated 8 months ago
- ☆12Jun 24, 2026Updated 3 weeks ago
- This is a repository containing an advanced tutorial for jobflow (https://github.com/materialsproject/jobflow) related to computational …☆17Jun 5, 2023Updated 3 years 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.
- Code for “FlowMM Generating Materials with Riemannian Flow Matching” and "FlowLLM: Flow Matching for Material Generation with Large Langu…☆187Oct 29, 2024Updated last year
- Code for calculating grouped representation of interatomic distances (GRID) from crystal structures, and applying this in machine learnin…☆12Jun 22, 2023Updated 3 years ago
- A Generative Diffusion Model for Crystal Symmetry☆28Apr 13, 2026Updated 3 months ago
- Generative materials benchmarking metrics, inspired by guacamol and CDVAE.☆41Jun 1, 2024Updated 2 years ago
- ☆21Apr 9, 2024Updated 2 years ago
- Equivariant Diffusion for Crystal Structure Prediction (ICML 2024)☆30Aug 20, 2024Updated last year
- Training Neural Network potentials through customizable routines in JAX.☆73Jun 30, 2026Updated 3 weeks ago
- Adds Orb Model functionality to LAMMPS via Python wrapping☆15Apr 1, 2025Updated last year
- Tutorial exercises for the OPTIMADE API☆17Sep 27, 2023Updated 2 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.
- Original implementation of CSPML☆29Dec 22, 2024Updated last year
- Distributed representations of atoms, inspired by the Skip-gram model☆28Jul 16, 2023Updated 3 years ago
- Lennard-Jones Molecular Dynamics for beginners☆15Sep 20, 2021Updated 4 years ago
- ☆23Jul 3, 2025Updated last year
- CGCNN with personal modifications for defect calculations☆15Jan 19, 2024Updated 2 years ago
- Graph deep learning library for materials☆563Updated this week
- Torch-native, batchable, atomistic simulations.☆477Jul 7, 2026Updated last week