Official implementation of MultiMat (Newton 2025)
☆24Mar 10, 2025Updated last year
Alternatives and similar repositories for multimat
Users that are interested in multimat are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- DenseGNN: universal and scalable deeper graph neural networks for high-performance property prediction in crystals and molecules☆30Jan 3, 2025Updated last year
- CrystalGRW: Generative Modeling of Crystal Structures with Targeted Properties via Geodesic Random Walks☆15May 22, 2026Updated 2 months ago
- ☆30Nov 12, 2025Updated 8 months ago
- Crystal Host-Guided Generation☆19Apr 24, 2025Updated last year
- ☆29Oct 17, 2024Updated last year
- Bare Metal GPUs on DigitalOcean Gradient AI • AdPurpose-built for serious AI teams training foundational models, running large-scale inference, and pushing the boundaries of what's possible.
- The official code respository for "Crystalformer: Infinitely Connected Attention for Periodic Structure Encoding" (ICLR 2024)☆28Mar 8, 2025Updated last year
- Crystal structure prediction using neural network potential and age-fitness Pareto genetic algorithm☆13May 5, 2025Updated last year
- The PyTorch implementation of ML framework for predicting band structure, taking an example of graphene nanoribbon systems.☆12Oct 6, 2022Updated 3 years ago
- Lightweight diffusion transformer for crystalline materials discovery☆25Jul 26, 2026Updated 2 weeks ago
- BERTOS: transformer for oxidation state prediction☆15May 31, 2026Updated 2 months ago
- ☆23Mar 18, 2024Updated 2 years ago
- Benchmark of crystal structure prediction algorithms☆15Jun 9, 2025Updated last year
- Repository to host supporting information and code samples for Accelerated DFT☆38Apr 29, 2025Updated last year
- Automatic generation of crystal structure descriptions.☆141Jun 15, 2026Updated last month
- 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.
- Code for Explainable Synthesizability Prediction of Inorganic Crystal Polymorphs using Large Language Models☆13Feb 19, 2025Updated last year
- 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
- Wyckoff Transformer: Generation of Symmetric Crystals [ICML 2025]☆30Jun 8, 2026Updated 2 months ago
- ☆11Jan 17, 2025Updated last year
- [ICML 2026] Materials Discovery Environment: Benchmarking Agentic systems for Closed-Loop Materials Discovery☆21May 8, 2026Updated 3 months ago
- ☆13Nov 2, 2024Updated last year
- ☆16Jun 13, 2023Updated 3 years ago
- Generative framework for crystal structure prediction and de novo generation of inorganic crystals.☆53Jun 30, 2026Updated last month
- [ICLR 2024] The implementation for the paper "Space Group Constrained Crystal Generation"☆69Feb 5, 2026Updated 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.
- Random symmetric initialization of crystals☆25Jan 6, 2018Updated 8 years ago
- Uncertainty Quantification for Materials Property Prediction: a Benchmark Study☆17Aug 19, 2024Updated last year
- A Python package for the creation of input files for CP2K, MACE-torch, MatterSim, SevenNet, ORB and Grace as well as the post-processing …☆26Jul 31, 2026Updated last week
- PyTorch/PyG implementation of M3GNet☆11Sep 11, 2023Updated 2 years ago
- We present the virtual node graph neural network (VGNN) to address the challenges in phonon prediction.☆25Oct 28, 2024Updated last year
- An algorithm to match crystal structures atom-to-atom☆53Feb 27, 2023Updated 3 years ago
- Demo of diffusion models #DDPM applied to molecular dynamics of small peptide☆14Jan 26, 2024Updated 2 years ago
- ☆23Feb 10, 2025Updated last year
- Some codes/scripts I wrote for post-processing the ugly formatted VASP outputs.☆13Aug 15, 2020Updated 5 years 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.
- Code for Graph Neural Networks for computational materials science☆24Mar 6, 2026Updated 5 months ago
- Code for calculating grouped representation of interatomic distances (GRID) from crystal structures, and applying this in machine learnin…☆12Jun 22, 2023Updated 3 years ago
- ☆17Jul 23, 2026Updated 2 weeks ago
- Evaluation of universal machine learning force-fields https://doi.org/10.1021/acsmaterialslett.5c00093☆14Jul 8, 2025Updated last year
- The latest stable release for the crystal structure prediction code FUSE☆13Oct 28, 2025Updated 9 months ago
- A text-guided diffusion model for crystal structure generation☆80May 30, 2025Updated last year
- Official code for Periodic Graph Transformers for Crystal Material Property Prediction (NeurIPS 2022)☆111Dec 15, 2023Updated 2 years ago