Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.
☆134Feb 11, 2026Updated 5 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 weeks ago
- Quick Reaction Coordinate: normal mode displacement of transition structures☆44Jun 11, 2026Updated last month
- Molecular structure optimizer☆131Jul 18, 2026Updated last week
- Thermal and photochemical reaction path optimization and discovery☆80Jul 15, 2026Updated 2 weeks ago
- Fast continuum solvation based on domain decomposition☆30Updated 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.
- Geometry optimization code that includes the TRIC coordinate system☆224Jul 19, 2026Updated last week
- Molden2AIM is a utility program which can be used to create AIM-WFN, AIM-WFX, and NBO-47 files from a Molden file.☆61Jul 17, 2025Updated last year
- Semiempirical Extended Tight-Binding Program Package☆822Jul 13, 2026Updated 2 weeks ago
- Dynamic Radii Adjustment for COntinuum Solvation☆19Aug 22, 2025Updated 11 months ago
- Geometrical Counter-Poise Correction☆14Nov 19, 2024Updated last year
- Tools for performing vibrational analysis on molecular systems.☆19Sep 15, 2023Updated 2 years ago
- ☆55Jul 13, 2022Updated 4 years ago
- Molecular Orbital PACkage☆183May 3, 2026Updated 2 months ago
- This is the repository corresponding to the TS-tools project.☆27Mar 3, 2026Updated 4 months ago
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- Wave-function analysis tool library☆28Mar 29, 2026Updated 4 months ago
- A Python software package for saddle point optimization and minimization of atomic systems.☆168Jul 13, 2026Updated 2 weeks ago
- Using quantum chemical computation to find important reactions without requiring human intuition.☆19May 9, 2018Updated 8 years ago
- Light-weight tight-binding framework☆214Updated this week
- Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections☆171Jul 9, 2026Updated 2 weeks ago
- automated reaction profile generation☆209Mar 10, 2026Updated 4 months ago
- OpenRSP: open-ended response theory.☆16Aug 16, 2020Updated 5 years ago
- Program package for the quantum mechanical calculation of EI mass spectra using automated reaction network exploration☆25Sep 5, 2025Updated 10 months ago
- Python tools for automating routine tasks encountered when running quantum chemistry computations.☆62Jun 10, 2026Updated last month
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- Collection of 'compound scripts' for use with the ORCA quantum chemistry software☆118Nov 4, 2025Updated 8 months ago
- A python module for manipulating cartesian and internal coordinates.☆88Jul 12, 2026Updated 2 weeks ago
- A Python implementation of the direct MaxFlux method for transition state search☆45Jul 14, 2026Updated 2 weeks ago
- Gauge-including magnetically induced currents.☆33Dec 7, 2023Updated 2 years ago
- Parsers and algorithms for computational chemistry logfiles☆418Updated this week
- Main repository for the CP-PAW code☆12Jun 1, 2026Updated last month
- Calculate the dispersion energy and related quantities in gas-phase systems using the exchange-hole dipole moment (XDM) model.☆23May 29, 2025Updated last year
- Python implementation of electronic structure theories for simulating spectroscopic properties☆25Updated this week
- The release-only repository of the subsystem focused quantum chemistry code Serenity☆53Mar 27, 2026Updated 4 months ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- Periodic table, physical constants, and molecule parsing for quantum chemistry.☆196Updated this week
- Scripts for using pymol together with quantum chemistry programs☆18May 26, 2026Updated 2 months ago
- Mr. Network is a python reaction-network for molecular systems☆11Jun 22, 2022Updated 4 years ago
- SpecDis is a handy tool to process the results of quantum-chemical ECD/UV, ORD, or VCD/IR calculations. It supports diverse software pack…☆12Oct 13, 2017Updated 8 years ago
- Extended conductor-like polarizable continuum solvation model☆26Mar 13, 2025Updated last year
- Generally Applicable Atomic-Charge Dependent London Dispersion Correction☆229Updated this week
- decodense: Bond- and atom-wise decompositions of HF and KS-DFT calculations☆13Jan 29, 2026Updated 6 months ago