Interpolation of molecular geometries through geodesics in redundant internal coordinate hyperspace for complex transformations
☆77Jun 1, 2026Updated last month
Alternatives and similar repositories for geodesic-interpolate
Users that are interested in geodesic-interpolate are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Thermal and photochemical reaction path optimization and discovery☆80Jul 15, 2026Updated last week
- Evolutionary Monte Carlo algorithm for optimization in chemical space.☆13Feb 9, 2026Updated 5 months ago
- Automated Complex Generator☆15Dec 16, 2024Updated last year
- python code for Multi-Coordinate Driving (MCD) method☆16Jul 16, 2024Updated 2 years ago
- JADE-NAMD: An package for the on-the-fly nonadiabatic molecular dynamics simulation☆21Jun 1, 2021Updated 5 years ago
- 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.
- A Python software package for saddle point optimization and minimization of atomic systems.☆168Jul 13, 2026Updated 2 weeks ago
- ☆22Jun 22, 2026Updated last month
- Mindless molecule generator in a Python package.☆42Jan 22, 2026Updated 6 months ago
- A step-by-step tutorial to code the McMurchie-Davidson scheme to compute molecular integrals☆10Jul 4, 2021Updated 5 years ago
- rNets: A standalone package to visualize reaction networks☆17Oct 18, 2024Updated last year
- Create atomistic structures with ASE, rdkit and packmol☆27Updated this week
- MLP training for molecular systems☆61Jul 8, 2026Updated 2 weeks ago
- Wave-function analysis tool library☆28Mar 29, 2026Updated 3 months ago
- Program package for the quantum mechanical calculation of EI mass spectra using automated reaction network exploration☆25Sep 5, 2025Updated 10 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.
- Multipurpose ab initio MD program.☆12Jul 6, 2026Updated 3 weeks ago
- Distributed system for scaling quantum chemistry computations☆20Jul 15, 2026Updated last week
- Light-weight tight-binding framework☆214Updated this week
- Molecular structure optimizer☆131Jul 18, 2026Updated last week
- Pykinetic is a project that aims to facilitate the automation and generation of kinetic and microkinetic models. Pykinetic acts as an int…☆12Jun 4, 2025Updated last year
- TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis☆42Jul 16, 2026Updated last week
- Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.☆134Feb 11, 2026Updated 5 months ago
- Python client for TeraChem Cloud☆13Jul 16, 2026Updated last week
- Python package for automated transition metal complex conformer generation☆24Dec 4, 2025Updated 7 months ago
- 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.
- Electronegativity equilibration model for atomic partial charges☆26Jul 20, 2026Updated last week
- Public FSM implementation with support for ML-based potential energy surfaces☆17Jun 23, 2026Updated last month
- Quick Reaction Coordinate: normal mode displacement of transition structures☆44Jun 11, 2026Updated last month
- ML potentials via transfer learning☆30Updated this week
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆126Updated this week
- eOn v2 and beyond☆17Updated this week
- A Python implementation of the direct MaxFlux method for transition state search☆45Jul 14, 2026Updated 2 weeks ago
- ☆18Jul 29, 2024Updated last year
- molecular mechanics optimisation☆18Aug 28, 2023Updated 2 years ago
- 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.
- Source codes for paper "Harnessing Machine Learning to Enhance Transition State Search with Interatomic Potentials and Generative Models"☆19Oct 23, 2025Updated 9 months ago
- Depiction of Potential Energy Surfaces☆18Oct 1, 2025Updated 9 months ago
- A Terminal Molecular Viewer Based on Unicode☆144Updated this week
- Repository of Quantum Datasets Publicly Available☆65Jun 19, 2025Updated last year
- HIP: Hessians with Interatomic Potentials☆39Jun 23, 2026Updated last month
- ASE calculator wrapper for g-xTB☆28Jul 4, 2025Updated last year
- Development versions of the g-xTB method. Final implementation will not happen here but in tblite (https://github.com/tblite/tblite).☆200May 14, 2026Updated 2 months ago