☆29Jun 12, 2026Updated last 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:
- ☆16Jan 22, 2026Updated 4 months ago
- Algorithms to analyze and predict molecular structures☆24Jul 4, 2025Updated 11 months ago
- Program to determine the symmetry point group of a molecule (doesn't work with cubic groups).☆14May 18, 2018Updated 8 years ago
- ☆38Mar 29, 2025Updated last year
- Offical repository for the paper "Llamol: a dynamic multi-conditional generative transformer for de novo molecular design" (https://doi.o…☆30Jun 25, 2024Updated last year
- End-to-end encrypted cloud storage - Proton Drive • AdSpecial offer: 40% Off Yearly / 80% Off First Month. Protect your most important files, photos, and documents from prying eyes.
- Materials for the ML schools at IISC 2025☆14Jan 18, 2025Updated last year
- Code for reviewers☆12Oct 8, 2024Updated last year
- ☆13May 21, 2022Updated 4 years ago
- ☆19Jun 1, 2026Updated 2 weeks ago
- Tool for finding atomic environments in crystal structures☆23Mar 6, 2026Updated 3 months ago
- GNEprop is a graph neural network-based model to predict antibacterial activity from molecular structures in virtual screening settings.☆45Apr 8, 2026Updated 2 months ago
- Disease Gene Prioritization with Privileged Information and Heteroscedastic Dropout☆11Jan 28, 2021Updated 5 years ago
- ☆11Aug 30, 2021Updated 4 years ago
- Website☆12Updated this week
- End-to-end encrypted cloud storage - Proton Drive • AdSpecial offer: 40% Off Yearly / 80% Off First Month. Protect your most important files, photos, and documents from prying eyes.
- Generative materials benchmarking metrics, inspired by guacamol and CDVAE.☆41Jun 1, 2024Updated 2 years ago
- Timewarp is a research project using deep learning to accelerate molecular dynamics simulation.☆63Aug 21, 2024Updated last year
- Scripts to convert between PDB to Tinker XYZ files, without using the existing TINKER programs for conversion.☆15Jul 19, 2021Updated 4 years ago
- ☆11Oct 28, 2022Updated 3 years ago
- 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
- Backend for the Catalysis-hub database build with Flask, GraphQL and SQLAlchemy☆13May 19, 2026Updated last month
- ☆20Mar 24, 2025Updated last year
- GatorAffinity: Boosting Protein-Ligand Binding Affinity Prediction with Large-Scale Synthetic Structural Data☆35Apr 10, 2026Updated 2 months ago
- Implementation of the paper "Neural Wasserstein Gradient Flows for Discrepancies with Riesz Kernels"☆11Mar 18, 2024Updated 2 years ago
- Serverless GPU API endpoints on Runpod - Get Bonus Credits • AdSkip the infrastructure headaches. Auto-scaling, pay-as-you-go, no-ops approach lets you focus on innovating your application.
- AIMNet2: Fast, accurate and transferable neural network interatomic potential☆18Oct 17, 2024Updated last year
- Flow-matching for coarse graining of miniproteins.☆20Nov 18, 2022Updated 3 years ago
- The Nutmeg machine learning models☆11Jan 23, 2025Updated last year
- JAX-based framework for Lattice Hamiltonian simulation☆23Sep 17, 2025Updated 9 months ago
- Plots absorption spectra from from ORCA output files☆21May 10, 2026Updated last month
- ☆18Feb 2, 2026Updated 4 months ago
- Gibbs sampling for expanded ensembles and replica exchange simulations☆11Jun 1, 2014Updated 12 years ago
- [ICML 2023] Hierarchical Grammar-Induced Geometry for Data-Efficient Molecular Property Prediction☆26Nov 10, 2023Updated 2 years ago
- An efficient curriculum learning-based strategy for molecular graph learning☆20Sep 22, 2023Updated 2 years ago
- Serverless GPU API endpoints on Runpod - Get Bonus Credits • AdSkip the infrastructure headaches. Auto-scaling, pay-as-you-go, no-ops approach lets you focus on innovating your application.
- EnzyDock: Protein–Ligand Docking of Multiple Reactive States along a Reaction Coordinate in Enzymes☆18Sep 5, 2024Updated last year
- Guided Diffusion Model for Molecular Inverse Design☆21Nov 15, 2023Updated 2 years ago
- ☆14May 9, 2024Updated 2 years ago
- Molecular Crystal Representation from Transformer☆16Dec 19, 2024Updated last year
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆81Updated this week
- GPT (Generative Pre-trained Transformer) for de novo molecular design by enforcing specified targets☆21Aug 20, 2025Updated 9 months ago
- ☆31Oct 29, 2023Updated 2 years ago