Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.
☆134Feb 11, 2026Updated 8 months ago
Alternatives and similar repositories for pysisyphus
Users that are interested in pysisyphus are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- code for single-ended and double-ended molecular GSM☆68Jun 30, 2026Updated 3 months ago
- Quick Reaction Coordinate: normal mode displacement of transition structures☆45Sep 27, 2026Updated 3 weeks ago
- Fast continuum solvation based on domain decomposition☆33Oct 6, 2026Updated last week
- Thermal and photochemical reaction path optimization and discovery☆82Aug 13, 2026Updated 2 months ago
- Molecular structure optimizer☆133Jul 18, 2026Updated 3 months ago
- 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.
- Geometry optimization code that includes the TRIC coordinate system☆229Jul 19, 2026Updated 3 months ago
- Geometrical Counter-Poise Correction☆14Aug 17, 2026Updated 2 months ago
- A Python software package for saddle point optimization and minimization of atomic systems.☆184Sep 2, 2026Updated last month
- This is the repository corresponding to the TS-tools project.☆29Mar 3, 2026Updated 7 months ago
- Semiempirical Extended Tight-Binding Program Package☆850Oct 8, 2026Updated last week
- ☆56Jul 13, 2022Updated 4 years ago
- Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections☆178Oct 11, 2026Updated last week
- automated reaction profile generation☆215Mar 10, 2026Updated 7 months ago
- Light-weight tight-binding framework☆226Updated this week
- 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.
- Tools for performing vibrational analysis on molecular systems.☆21Sep 15, 2023Updated 3 years ago
- Molecular Orbital PACkage☆186Aug 10, 2026Updated 2 months ago
- Molden2AIM is a utility program which can be used to create AIM-WFN, AIM-WFX, and NBO-47 files from a Molden file.☆64Jul 17, 2025Updated last year
- Program package for the quantum mechanical calculation of EI mass spectra using automated reaction network exploration☆29Aug 19, 2026Updated last month
- Python tools for automating routine tasks encountered when running quantum chemistry computations.☆62Updated this week
- Wave-function analysis tool library☆28Mar 29, 2026Updated 6 months ago
- Parsers and algorithms for computational chemistry logfiles☆431Updated this week
- Efficient And Fully Differentiable Extended Tight-Binding☆145Updated this week
- A fast domain decomposition based implementation of the COSMO solvation model☆16Jun 15, 2020Updated 6 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.
- Collection of 'compound scripts' for use with the ORCA quantum chemistry software☆125Nov 4, 2025Updated 11 months ago
- OpenRSP: open-ended response theory.☆17Aug 16, 2020Updated 6 years ago
- The release-only repository of the subsystem focused quantum chemistry code Serenity☆54Mar 27, 2026Updated 6 months ago
- code for ZStruct-2☆17Aug 31, 2024Updated 2 years ago
- Periodic table, physical constants, and molecule parsing for quantum chemistry.☆202Updated this week
- Dynamic Radii Adjustment for COntinuum Solvation☆19Aug 22, 2025Updated last year
- Extended conductor-like polarizable continuum solvation model☆26Aug 24, 2026Updated last month
- A Python implementation of the direct MaxFlux method for transition state search☆45Aug 16, 2026Updated 2 months ago
- Using quantum chemical computation to find important reactions without requiring human intuition.☆21May 9, 2018Updated 8 years ago
- 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.
- Generally Applicable Atomic-Charge Dependent London Dispersion Correction☆231Updated this week
- A plugin to use Nvidia GPU in PySCF package☆363Updated this week
- A python module for manipulating cartesian and internal coordinates.☆88Oct 9, 2026Updated last week
- TREX I/O library☆76Updated this week
- Gauge-including magnetically induced currents.☆34Dec 7, 2023Updated 2 years ago
- optking: A molecular geometry optimization program☆27Updated this week
- Main repository for the CP-PAW code☆14Oct 9, 2026Updated last week