☆30Oct 23, 2026Updated this week
Alternatives and similar repositories for MXtalTools
Users that are interested in MXtalTools 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 and Machine Learning methods implementation for Crystal Structure Prediction and Diffraction Study☆13Apr 1, 2025Updated last year
- Algorithms to analyze and predict molecular structures☆25Jul 4, 2025Updated last year
- ☆16Jan 22, 2026Updated 9 months ago
- Descriptors (isometry invariants) of crystals based on geometry.☆44Sep 6, 2026Updated last month
- Molecular Crystal Representation from Transformer☆17Dec 19, 2024Updated last year
- Simple, predictable pricing with DigitalOcean hosting • AdAlways know what you'll pay with monthly caps and flat pricing. Enterprise-grade infrastructure trusted by 600k+ customers.
- Genarris is a random molecular crystal structure generator.☆40Oct 4, 2026Updated 3 weeks ago
- JIT-compiled GPU kernels for quantum chemistry☆36Jan 30, 2026Updated 8 months ago
- A standalone library of the GFN-FF method. Extracted in large parts from the xtb program.☆25Oct 14, 2026Updated 2 weeks ago
- Molecular crystal structure prediction with flow matching and RL☆11Oct 9, 2026Updated 2 weeks ago
- Materials for the ML schools at IISC 2025☆14Jan 18, 2025Updated last year
- Next generation machine learning force field on enzymatic catalysis☆18Updated this week
- QUASAR is an autonomous system for end-to-end scientific discovery, integrating LLMs with simulation tools to automate workflows across q…☆21May 26, 2026Updated 5 months ago
- Generative framework for crystal structure prediction and de novo generation of inorganic crystals.☆60Jun 30, 2026Updated 3 months ago
- ☆15Nov 28, 2025Updated 11 months 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.
- Implementation for Packora: Systematic Design for Generative Molecular Crystal Structure Prediction☆13Sep 11, 2026Updated last month
- Fast, open RMSD_n crystal-packing similarity for molecular crystals (OXtalign)☆23Sep 18, 2026Updated last month
- ☆10Apr 19, 2026Updated 6 months ago
- VibroML: Machine-Learning Vibrational Analysis & Stability☆11Updated this week
- ☆13Updated this week
- SlaKoNet: A Unified Slater-Koster Tight-Binding Framework Using Neural Network Infrastructure for the Periodic Table https://pubs.acs.org…☆15Aug 26, 2026Updated 2 months ago
- ☆12Jul 7, 2026Updated 3 months ago
- A collection of Neural Network Models for chemistry☆205Updated this week
- A code to generate atomic structure with symmetry☆394Updated this week
- 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.
- Many-body dispersion library☆13Sep 16, 2026Updated last month
- Atom-JEPA: Joint-Embedding Predictive Architecture for 3D Atomistic Systems☆12Oct 7, 2026Updated 3 weeks ago
- Crystal structure inpainting☆14Aug 10, 2026Updated 2 months ago
- The Nutmeg machine learning models☆11Jan 23, 2025Updated last year
- STM-2DScan.py is a postprocessing script for VASP code to generate STM images based on DFT-calculations. It firstly imports volumetric d…☆15Mar 30, 2020Updated 6 years ago
- Official Code Repo for LinkLlama☆15Oct 12, 2026Updated 2 weeks ago
- AMLP integrates dataset creation, input/output handling, and analysis for machine learning interatomic potentials. It supports Gaussian, …☆42Mar 9, 2026Updated 7 months ago
- Fast Organic Crystal Structure Prediction with Unit Cell Flow Matching☆36Aug 28, 2026Updated 2 months ago
- ☆14Sep 29, 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.
- CartNet repository to predict properties from crystal structures☆16Sep 23, 2025Updated last year
- An open-source Python framework that integrates machine learning interatomic potentials (MLIPs) with a tailored batched optimization str…☆12Jul 7, 2026Updated 3 months ago
- Crystal Host-Guided Generation☆19Apr 24, 2025Updated last year
- MLPs fitted using the Latent Ewald Summation (LES) library and associated scripts.☆29May 22, 2026Updated 5 months ago
- Tools to interface ChIMES with various external codes.☆26Jun 30, 2026Updated 3 months ago
- generalized machine learning potential eqnorm☆14Jun 30, 2025Updated last year
- A universal ML model to predict molecular dynamics trajectories with long time steps☆58Sep 23, 2026Updated last month