MatInvent: Accelerating inverse materials design using generative diffusion models with reinforcement learning
☆48Apr 20, 2026Updated 2 weeks ago
Alternatives and similar repositories for matinvent
Users that are interested in matinvent are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Equivariant Diffusion for Crystal Structure Prediction (ICML 2024)☆29Aug 20, 2024Updated last year
- NequIP extension package that adapts the Allegro equivariant GNN architecture to predict the electric response of materials☆37Mar 19, 2026Updated last month
- Predict the electronic structure and atomic properties (potential energy, forces, and stress tensor) of polymers containing N and/or O.☆24Sep 3, 2024Updated last year
- [NeurIPS 2024] source code for "A Recipe for Charge Density Prediction"☆40Dec 17, 2024Updated last year
- GRACE models and gracemaker (as implemented in TensorPotential package)☆90Mar 6, 2026Updated 2 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.
- Jupyter notebooks for the lectures of the Introduction to Atomistic Modeling☆38Apr 20, 2026Updated 2 weeks ago
- “Ab initio thermodynamics of liquid and solid water” Bingqing Cheng, Edgar A. Engel, JÖrg Behler, Christoph Dellago and Michele Ceriotti…☆32Jun 14, 2020Updated 5 years ago
- The discovery of novel functional materials with targeted properties remains a fundamental challenge in materials science. In this work, …☆28Dec 30, 2025Updated 4 months ago
- An SE(3)-invariant autoencoder for generating the periodic structure of materials [ICLR 2022]☆27Oct 8, 2024Updated last year
- Some tutorial-style examples for validating machine-learned interatomic potentials☆34Dec 4, 2023Updated 2 years ago
- We present the virtual node graph neural network (VGNN) to address the challenges in phonon prediction.☆24Oct 28, 2024Updated last year
- An ASE-friendly implementation of the amorphous-to-crystalline (a2c) workflow.☆18Oct 19, 2025Updated 6 months ago
- This repository contains neccessary code to train AnisoNet, an equivariant graph neural network for predicting dielectric tensors of crys…☆13Feb 20, 2026Updated 2 months ago
- Random symmetric initialization of crystals☆25Jan 6, 2018Updated 8 years 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.
- [ICLR 2025] Official Implementation of "Towards Fast, Specialized Machine Learning Force Fields: Distilling Foundation Models via Energy …☆25Apr 17, 2025Updated last year
- Code for Explainable Synthesizability Prediction of Inorganic Crystal Polymorphs using Large Language Models☆12Feb 19, 2025Updated last year
- Tutorial files to work with ML for the charge density in molecules and solids☆12Feb 22, 2023Updated 3 years ago
- ☆22Oct 8, 2025Updated 6 months ago
- Computing representations for atomistic machine learning☆80Apr 2, 2026Updated last month
- Wyckoff Inorganic Crystal Generator Framework☆29Mar 7, 2025Updated last year
- Repo for the paper publishing the superconductor database with 3D crystal structures.☆26Nov 21, 2024Updated last year
- CrystalGRW: Generative Modeling of Crystal Structures with Targeted Properties via Geodesic Random Walks☆14Sep 22, 2025Updated 7 months ago
- The latest stable release for the crystal structure prediction code FUSE☆13Oct 28, 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 molecular simulation package integrating MLFFs in MOFs for DAC☆47Oct 17, 2025Updated 6 months ago
- Implementation for MOFFlow: Flow Matching for Structure Prediction of Metal-Organic Frameworks☆25Aug 28, 2025Updated 8 months ago
- ML potentials via transfer learning☆26Apr 29, 2026Updated last week
- ☆13Nov 2, 2024Updated last year
- Wyckoff Transformer: Generation of Symmetric Crystals [ICML 2025]☆29Apr 15, 2026Updated 2 weeks ago
- Original implementation of CSPML☆29Dec 22, 2024Updated last year
- A set of tools and structures for modelling perovskite polytypes☆12Jun 18, 2023Updated 2 years ago
- Corrections for formation energy and eigenvalues for charged defect simulations☆14Apr 18, 2023Updated 3 years ago
- JAX implementation of the NequIP neural network interatomic potential☆17Feb 24, 2026Updated 2 months ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- Collective atomic modulation analysis with irreducible space-group representation☆18Updated this week
- ☆12Sep 1, 2025Updated 8 months ago
- graph2mat: Graph to matrix conversion☆23Jan 19, 2026Updated 3 months ago
- ☆15Sep 20, 2024Updated last year
- Database of hand-built OPLS-AA parameters and topologies for 464 molecules. Zip files contains parameter and topologies for OpenMM, Groma…☆38Aug 2, 2018Updated 7 years ago
- ☆23Jul 3, 2025Updated 10 months ago
- Flow matching for accelerated simulation of atomic transport☆66Oct 17, 2025Updated 6 months ago