python code for Multi-Coordinate Driving (MCD) method
☆17Jul 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:
- This is the repository corresponding to the TS-tools project.☆29Mar 3, 2026Updated 8 months ago
- A tool to select a subset of most representative conformers from a large conformational ensemble.☆13Jun 17, 2026Updated 4 months ago
- A Python implementation of the direct MaxFlux method for transition state search☆45Aug 16, 2026Updated 2 months ago
- Virtual Chemical Reactor and scripts for automated quantum chemistry calculations☆11Dec 21, 2025Updated 10 months ago
- Torch implementation of https://github.com/grimme-lab/g-xtb/☆13Aug 25, 2025Updated last year
- 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.
- Code for the paper "Automatic Discovery of Chemical Reactions Using Imposed Activation"☆10Sep 14, 2022Updated 4 years ago
- ☆68Oct 9, 2025Updated last year
- Interpolation of molecular geometries through geodesics in redundant internal coordinate hyperspace for complex transformations☆77Oct 5, 2026Updated last month
- ColabReaction☆23Dec 31, 2025Updated 10 months ago
- ☆12Jun 17, 2026Updated 4 months ago
- Molecular structure optimizer☆134Jul 18, 2026Updated 3 months ago
- The precomplex generator is a tool for obtaining suitable input structures for automated transition-state (TS) searches (precomplexes) ba…☆12Oct 9, 2024Updated 2 years ago
- AARON (An Automated Reaction Optimizer for New catalysts) automates DFT optimizations of TS structures for asymmetric catalytic reactions…☆16Jan 12, 2021Updated 5 years ago
- AI-enhanced computational chemistry☆168Oct 28, 2026Updated last week
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- Geometrical Counter-Poise Correction☆14Aug 17, 2026Updated 2 months ago
- Python library for optimizing molecular structures and determining chemical reaction pathways.☆24May 3, 2024Updated 2 years ago
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆134Updated this week
- code for ZStruct-2☆17Aug 31, 2024Updated 2 years ago
- galaxydock_dl for public☆11Dec 22, 2024Updated last year
- A program to automatically perform microkinetic modeling and generate microkinetic volcano plots for homogeneous catalysis reactions usin…☆17Apr 24, 2026Updated 6 months ago
- Adaptive string method implementation in AmberTools23 and Amber22☆16Jan 7, 2025Updated last year
- ☆12Oct 9, 2025Updated last year
- Quick Reaction Coordinate: normal mode displacement of transition structures☆45Sep 27, 2026Updated last month
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- ☆16Sep 30, 2024Updated 2 years ago
- Advanced ASE Transition State Tools for ABACUS and Deep-Potential☆54Updated this week
- ☆22Nov 29, 2021Updated 4 years ago
- ASE calculator wrapper for g-xTB☆28Jul 4, 2025Updated last year
- Official implementation of "BInD: Bond and Interaction-Generating Diffusion Model for Multi-Objective Structure-Based Drug Design" (Advan…☆35Jul 24, 2025Updated last year
- Deep Learning-based Bioisosteric Replacements for Optimization of Multiple Molecular Properties☆41Aug 14, 2026Updated 2 months ago
- A distance distribution-based visualization method for atomic pair energy and precise prediction of absolute binding free energy.☆18Feb 4, 2025Updated last year
- molecular mechanics optimisation☆18Aug 28, 2023Updated 3 years ago
- ☆14Mar 22, 2026Updated 7 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.
- Automated Complex Generator☆16Dec 16, 2024Updated last year
- A python package for efficient conformer sampling for transition states☆31Oct 30, 2026Updated last week
- Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.☆134Feb 11, 2026Updated 8 months ago
- Mindless molecule generator in a Python package.☆44Jan 22, 2026Updated 9 months ago
- Reactive MD pipeline for GROMACS using Kinetic Monte Carlo / Molecular Dynamics (KIMMDY)☆26Updated this week
- Python-based library for working with computational chemistry files☆23Oct 29, 2025Updated last year
- Equivariant network to predict activation barriers and molecular orbitals through coefficients of molecular orbitals.☆14Feb 13, 2024Updated 2 years ago