SymmetryAdvantage / WyckoffTransformerLinks
Wyckoff Transformer: Generation of Symmetric Crystals [ICML 2025]
☆23Updated 2 months ago
Alternatives and similar repositories for WyckoffTransformer
Users that are interested in WyckoffTransformer are comparing it to the libraries listed below
Sorting:
- A molecular simulation package integrating MLFFs in MOFs for DAC☆41Updated 3 months ago
- Code for Explainable Synthesizability Prediction of Inorganic Crystal Polymorphs using Large Language Models☆12Updated 11 months ago
- `quansino` is a modular package based on the Atomic Simulation Environment (ASE) for quickly building custom Monte Carlo algorithms☆29Updated last week
- Generative materials benchmarking metrics, inspired by guacamol and CDVAE.☆41Updated last year
- Python interface for the zeo++ package☆15Updated 5 months ago
- CrysText: A Generative AI Approach for Text-Conditioned Crystal Structure Generation using LLM☆15Updated 2 months ago
- Equitrain: A Unified Framework for Training and Fine-tuning Machine Learning Interatomic Potentials☆11Updated last week
- Graph neural network prediction of electronic Hamiltonians in atomic orbital representation with many body messages☆27Updated 3 months ago
- A RL framework for Crystal Structure Generation using GRPO☆37Updated last month
- A Benchmarking Framework for Crystal GNNs☆20Updated 2 years ago
- MatTen: Equivariant Graph Neural Nets for Tensorial Properties of Materials☆44Updated last month
- a find-and-replace tool for crystal structure models. implements (i) subgraph matching and (ii) point set alignment to search a parent cr…☆20Updated last year
- PhaseForge is a framework for high-throughput alloy phase diagram prediction using machine learning interatomic potentials (MLIPs) integr…☆55Updated 2 months ago
- Unsupervised identification and analysis of ion-hopping events in solid state electrolytes.☆14Updated last month
- Reproduction of CGCNN for predicting material properties☆23Updated last week
- A python package to deconstruct MOFs into building units, compute porosity, remove unbound guests and compute cheminfomatic data of build…☆23Updated last week
- Benchmarking foundation Machine Learning Potentials with Lattice Thermal Conductivity from Anharmonic Phonons☆16Updated last year
- zeo++ fork of the LSMO☆22Updated 3 years ago
- ☆17Updated 2 weeks ago
- Tutorial exercises for the OPTIMADE API☆17Updated 2 years ago
- Charge equilibration method for crystal structures☆16Updated 3 years ago
- Licensed under Academic Non-Commercial Share-Alike License☆17Updated 4 months ago
- Use time-splits for Materials Project entries for generative modeling benchmarking.☆12Updated 2 years ago
- Alchemical machine learning interatomic potentials☆32Updated last year
- A collection of files related to machine learning force fields☆23Updated 2 years ago
- This repository contains the official PyTorch implementation of MatRIS.☆17Updated 2 months ago
- ☆15Updated 2 years ago
- Phonons from ML force fields☆23Updated 6 months ago
- DFT dataset and machine learning models for high entropy alloys☆22Updated last year
- Random symmetric initialization of crystals☆25Updated 8 years ago