python code for Multi-Coordinate Driving (MCD) method
☆16Jul 16, 2024Updated 2 years ago
Alternatives and similar repositories for pyMCD
Users that are interested in pyMCD are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆67Oct 9, 2025Updated 10 months ago
- This is the repository corresponding to the TS-tools project.☆27Mar 3, 2026Updated 6 months ago
- A Python implementation of the direct MaxFlux method for transition state search☆45Aug 16, 2026Updated 3 weeks ago
- Geometrical Counter-Poise Correction☆14Aug 17, 2026Updated 3 weeks ago
- ☆22Nov 29, 2021Updated 4 years ago
- Deploy open-source AI quickly and easily - Special Bonus Offer • AdRunpod Hub is built for open source. One-click deployment and autoscaling endpoints without provisioning your own infrastructure.
- Interpolation of molecular geometries through geodesics in redundant internal coordinate hyperspace for complex transformations☆77Jun 1, 2026Updated 3 months ago
- Deep Learning-based Bioisosteric Replacements for Optimization of Multiple Molecular Properties☆38Aug 14, 2026Updated 3 weeks ago
- Equivariant network to predict activation barriers and molecular orbitals through coefficients of molecular orbitals.☆14Feb 13, 2024Updated 2 years ago
- ☆12Oct 9, 2025Updated 10 months ago
- Official implementation of "BInD: Bond and Interaction-Generating Diffusion Model for Multi-Objective Structure-Based Drug Design" (Advan…☆33Jul 24, 2025Updated last year
- Automated Complex Generator☆16Dec 16, 2024Updated last year
- Advanced ASE Transition State Tools for ABACUS and Deep-Potential☆50Updated this week
- ☆16Sep 30, 2024Updated last year
- Adaptive string method implementation in AmberTools23 and Amber22☆15Jan 7, 2025Updated last year
- AI Agents on DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- Mindless molecule generator in a Python package.☆43Jan 22, 2026Updated 7 months ago
- ☆18Jul 29, 2024Updated 2 years ago
- AI-enhanced computational chemistry☆160Aug 20, 2026Updated 2 weeks ago
- A distance distribution-based visualization method for atomic pair energy and precise prediction of absolute binding free energy.☆18Feb 4, 2025Updated last year
- QM40 is a QMx type of dataset which includes 150K molecules optimized from B3LYP/6-31G(2df,p) level of theory in the Gaussian16 with QM p…☆24Mar 25, 2025Updated last year
- molecular mechanics optimisation☆18Aug 28, 2023Updated 3 years ago
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆127Updated this week
- ColabReaction☆20Dec 31, 2025Updated 8 months ago
- MOPAC wrapper providing the PM6-ML correction☆25Mar 23, 2026Updated 5 months ago
- 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.
- Python API for the Surface Reactions database on Catalysis-Hub.org, used for querying and uploading data.☆37Aug 18, 2026Updated 2 weeks ago
- Source codes for paper "Harnessing Machine Learning to Enhance Transition State Search with Interatomic Potentials and Generative Models"☆19Oct 23, 2025Updated 10 months ago
- Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.☆134Feb 11, 2026Updated 6 months ago
- Python input file generators for Avogadro 2☆16Updated this week
- Official code repository for the paper Molecule Generation with Fragment Retrieval Augmentation (NeurIPS 2024)☆31Apr 2, 2025Updated last year
- ☆22Jul 13, 2026Updated last month
- eOn v2 and beyond☆19Updated this week
- [JCIM'25] AccFG: Functional Group Extraction and Molecular Structure Comparison☆31Jul 30, 2026Updated last month
- Molecular structure optimizer☆133Jul 18, 2026Updated last month
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- ☆15May 1, 2025Updated last year
- Right into the Saddle: Stereochemistry-Aware Generation of Molecular Transition States☆25Aug 9, 2026Updated 3 weeks ago
- ☆81Dec 15, 2025Updated 8 months ago
- A PyMOL plugin for visualizing vibrations in molecules and solids☆44Jul 4, 2026Updated 2 months ago
- Quick Reaction Coordinate: normal mode displacement of transition structures☆44Jun 11, 2026Updated 2 months ago
- Electronegativity equilibration model for atomic partial charges☆26Jul 29, 2026Updated last month
- Official Implementation of "Discrete Diffusion Schrödinger Bridge Matching for Graph Transformation" (ICLR 2025)☆18Apr 15, 2025Updated last year