MatInvent: Accelerating inverse materials design using generative diffusion models with reinforcement learning
☆42Feb 25, 2026Updated last week
Alternatives and similar repositories for matinvent
Users that are interested in matinvent are comparing it to the libraries listed below
Sorting:
- We present the virtual node graph neural network (VGNN) to address the challenges in phonon prediction.☆23Oct 28, 2024Updated last year
- Predict the electronic structure and atomic properties (potential energy, forces, and stress tensor) of polymers containing N and/or O.☆22Sep 3, 2024Updated last year
- Equivariant Diffusion for Crystal Structure Prediction (ICML 2024)☆28Aug 20, 2024Updated last year
- Tutorial files to work with ML for the charge density in molecules and solids☆12Feb 22, 2023Updated 3 years ago
- Code for Explainable Synthesizability Prediction of Inorganic Crystal Polymorphs using Large Language Models☆12Feb 19, 2025Updated last year
- Wyckoff Transformer: Generation of Symmetric Crystals [ICML 2025]☆25Jan 20, 2026Updated last month
- An SE(3)-invariant autoencoder for generating the periodic structure of materials [ICLR 2022]☆26Oct 8, 2024Updated last year
- ☆31Updated this week
- Random symmetric initialization of crystals☆25Jan 6, 2018Updated 8 years ago
- CrystalGRW: Generative Modeling of Crystal Structures with Targeted Properties via Geodesic Random Walks☆13Sep 22, 2025Updated 5 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 weeks ago
- ☆13Nov 2, 2024Updated last year
- GRACE models and gracemaker (as implemented in TensorPotential package)☆86Updated this week
- Wyckoff Inorganic Crystal Generator Framework☆28Mar 7, 2025Updated 11 months ago
- Equitrain: A Unified Framework for Training and Fine-tuning Machine Learning Interatomic Potentials☆11Jan 28, 2026Updated last month
- The discovery of novel functional materials with targeted properties remains a fundamental challenge in materials science. In this work, …☆25Dec 30, 2025Updated 2 months ago
- ☆11Sep 1, 2025Updated 6 months ago
- Corrections for formation energy and eigenvalues for charged defect simulations☆14Apr 18, 2023Updated 2 years ago
- A set of tools and structures for modelling perovskite polytypes☆12Jun 18, 2023Updated 2 years ago
- The latest stable release for the crystal structure prediction code FUSE☆13Oct 28, 2025Updated 4 months ago
- An ASE-friendly implementation of the amorphous-to-crystalline (a2c) workflow.☆18Oct 19, 2025Updated 4 months ago
- A molecular simulation package integrating MLFFs in MOFs for DAC☆42Oct 17, 2025Updated 4 months ago
- Original implementation of CSPML☆29Dec 22, 2024Updated last year
- ☆14Sep 20, 2024Updated last year
- “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
- Some tutorial-style examples for validating machine-learned interatomic potentials☆34Dec 4, 2023Updated 2 years ago
- Jupyter notebooks for the lectures of the Introduction to Atomistic Modeling☆36Feb 14, 2026Updated 2 weeks ago
- Local Environment-based Atomic Features☆13Dec 19, 2024Updated last year
- Flow matching for accelerated simulation of atomic transport☆63Oct 17, 2025Updated 4 months ago
- [NeurIPS 2024] source code for "A Recipe for Charge Density Prediction"☆39Dec 17, 2024Updated last year
- Equivariant machine learning model for predicting self-consistent Hubbard parameters☆18Mar 30, 2025Updated 11 months ago
- DFT dataset and machine learning models for high entropy alloys☆22Apr 19, 2024Updated last year
- Graph neural network prediction of electronic Hamiltonians in atomic orbital representation with many body messages☆27Feb 18, 2026Updated 2 weeks ago
- Collective atomic modulation analysis with irreducible space-group representation☆18Feb 23, 2026Updated last week
- ☆18Oct 8, 2025Updated 4 months ago
- 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
- DiffSyn: A Generative Diffusion Approach to Materials Synthesis Planning (Nature Computational Science, 2026)☆28Feb 10, 2026Updated 3 weeks ago
- JAX implementation of the NequIP neural network interatomic potential☆16Feb 24, 2026Updated last week
- This module uses Crystal Structure Prototype Database (CSPD) to generate a list of crystal structures for the system defined by user.☆19Feb 7, 2019Updated 7 years ago