Molecular Crystal Representation from Transformer
☆17Dec 19, 2024Updated last year
Alternatives and similar repositories for MCRT
Users that are interested in MCRT are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- A python package designed to communicate among various chemical and materials calculational tools☆15Dec 8, 2025Updated 7 months ago
- A Benchmarking Framework for Crystal GNNs☆21Jan 3, 2024Updated 2 years 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
- The latest stable release for the crystal structure prediction code FUSE☆13Oct 28, 2025Updated 9 months ago
- AiiDA workflows for the LSMO laboratory at EPFL☆12Sep 8, 2023Updated 2 years ago
- GPUs on demand by Runpod - Special Offer Available • AdRun AI, ML, and HPC workloads on powerful cloud GPUs—without limits or wasted spend. Deploy GPUs in under a minute and pay by the second.
- Code for Explainable Synthesizability Prediction of Inorganic Crystal Polymorphs using Large Language Models☆13Feb 19, 2025Updated last year
- Calculation of vibrational spectra with quantum nuclear motion☆12Sep 18, 2024Updated last year
- ☆10Sep 26, 2025Updated 10 months ago
- Molecular Crystal Simulation Library (mcse) is an open-source Python package for manipulating and analyzing molecular crystal structures☆15May 30, 2022Updated 4 years ago
- Official repository for CrystalX, a geometric deep learning system for routine single-crystal structure analysis.☆26Apr 25, 2026Updated 3 months ago
- Alchemical machine learning interatomic potentials☆36Nov 8, 2024Updated last year
- Implementation for MOFFlow: Flow Matching for Structure Prediction of Metal-Organic Frameworks☆27Aug 28, 2025Updated 11 months ago
- ☆29Updated this week
- A CIF file finalizer for small molecule crystallography with as much automation as possible.☆20Updated this week
- 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.
- Collective atomic modulation analysis with irreducible space-group representation☆18Updated this week
- Multimodal Transformer for Predicting Global Minimum Adsorption Energy☆30Apr 5, 2025Updated last year
- Heat capacity predictor for porous materials☆15Jun 13, 2024Updated 2 years ago
- Deep learning model for predicting adsorption isotherms of MOFs☆17Oct 5, 2022Updated 3 years ago
- Python Workflow Definition - workflow interoperability for aiida, jobflow and pyiron☆18Updated this week
- Equitrain: A Unified Framework for Training and Fine-tuning Machine Learning Interatomic Potentials☆29Updated this week
- ☆16Jun 30, 2024Updated 2 years ago
- An ecosystem for digital reticular chemistry☆52Sep 10, 2024Updated last year
- Generative materials benchmarking metrics, inspired by guacamol and CDVAE.☆41Jun 1, 2024Updated 2 years 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.
- JAX implementation of the NequIP neural network interatomic potential☆17Feb 24, 2026Updated 5 months ago
- ☆18Feb 1, 2023Updated 3 years ago
- Local Environment-based Atomic Features☆13Dec 19, 2024Updated last year
- [ICLR 2024] The implementation for the paper "Space Group Constrained Crystal Generation"☆69Feb 5, 2026Updated 5 months ago
- Quick tools for materials chemistry☆19May 29, 2024Updated 2 years ago
- VASP - Localized Orbital Locator + Electron Localizability Indicator☆18Dec 18, 2022Updated 3 years ago
- deCIFer is a transformer-based model for crystal structure prediction, generating Crystallographic Information Files (CIFs) directly from…☆15Updated this week
- Wannier-orbital Basis Suite Towards Electronic-Structure Reconstruction☆15Sep 5, 2023Updated 2 years ago
- Distributed representations of atoms, inspired by the Skip-gram model☆28Jul 16, 2023Updated 3 years ago
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- Benchmarking Large Language Models for Materials Science Tools☆17Sep 18, 2025Updated 10 months ago
- Tight Binding Machine Learning Toolkit☆47Dec 2, 2025Updated 7 months ago
- Gaussian and Lorentzian smearing of simulated spectra☆44Oct 8, 2024Updated last year
- DiffSyn: A Generative Diffusion Approach to Materials Synthesis Planning (Nature Computational Science, 2026)☆43Feb 10, 2026Updated 5 months ago
- Encoding chemistry to interpret crystallographic data☆30Jul 21, 2026Updated last week
- TDEP Tutorials☆38Jun 1, 2025Updated last year
- Multi-modal conditioning diffusion model for MOFs generation☆43Nov 19, 2025Updated 8 months ago