code for single-ended and double-ended molecular GSM
☆67Feb 21, 2026Updated 3 months ago
Alternatives and similar repositories for molecularGSM
Users that are interested in molecularGSM are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.☆132Feb 11, 2026Updated 3 months ago
- Using quantum chemical computation to find important reactions without requiring human intuition.☆18May 9, 2018Updated 8 years ago
- Thermal and photochemical reaction path optimization and discovery☆76May 11, 2024Updated 2 years ago
- code for ZStruct-2☆15Aug 31, 2024Updated last year
- rNets: A standalone package to visualize reaction networks☆16Oct 18, 2024Updated last year
- End-to-end encrypted email - Proton Mail • AdSpecial offer: 40% Off Yearly / 80% Off First Month. All Proton services are open source and independently audited for security.
- ☆53Jul 13, 2022Updated 3 years ago
- Object-oriented refactoring of the YARP package☆26May 21, 2026Updated last week
- Amateurish molecular electronic structure program.(for linux)☆24Nov 1, 2016Updated 9 years ago
- A fast domain decomposition based implementation of the COSMO solvation model☆16Jun 15, 2020Updated 5 years ago
- Natural-orbital Functional based on PySCF☆11Aug 27, 2024Updated last year
- Quick Reaction Coordinate: normal mode displacement of transition structures☆44Mar 3, 2026Updated 2 months ago
- Geometrical Counter-Poise Correction☆14Nov 19, 2024Updated last year
- Brilliantly Advanced General Electronic-structure Library☆121Mar 31, 2025Updated last year
- Nudged-Elastic Band implementation in python☆25Dec 31, 2016Updated 9 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.
- Mr. Network is a python reaction-network for molecular systems☆11Jun 22, 2022Updated 3 years ago
- Python API for the extended tight binding program package☆126Sep 3, 2024Updated last year
- ☆60Oct 9, 2025Updated 7 months ago
- automated reaction profile generation☆204Mar 10, 2026Updated 2 months ago
- Molecular structure optimizer☆130Updated this week
- Light-weight tight-binding framework☆202May 18, 2026Updated last week
- Geometry optimization code that includes the TRIC coordinate system☆211May 18, 2026Updated last week
- A Python software package for saddle point optimization and minimization of atomic systems.☆153Mar 28, 2026Updated 2 months ago
- Semiempirical Extended Tight-Binding Program Package☆794May 16, 2026Updated last week
- 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.
- AutoTST: A framework to perform automated transition state theory calculations☆44Apr 27, 2026Updated last month
- Molden2AIM is a utility program which can be used to create AIM-WFN, AIM-WFX, and NBO-47 files from a Molden file.☆59Jul 17, 2025Updated 10 months ago
- A PSI4 plugin for X-ray absorption spectra (XPS, NEXAFS, PP-NEXAFS)☆11May 15, 2024Updated 2 years ago
- Chemoinformatics toolkit with support for inorganic molecules☆46Oct 9, 2025Updated 7 months ago
- ☆88Oct 9, 2025Updated 7 months ago
- An interface between the Materials Project software suite and the Schrodinger Python API, designed to allow for high-throughput execution…☆13Apr 8, 2024Updated 2 years ago
- Automated reaction pathway search for gas-phase molecules☆61May 21, 2026Updated last week
- A python module for manipulating cartesian and internal coordinates.☆87Jan 26, 2026Updated 4 months ago
- A python package for performing full multiple spawning nonadiabatic molecular dynamics simulations☆25Jan 4, 2026Updated 4 months ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- ☆106Apr 24, 2026Updated last month
- Python program for aggregation and reaction☆23Updated this week
- Pairwise interaction segment activity coefficients, reference implementation in Python☆19Apr 27, 2024Updated 2 years ago
- IQmol is an open source molecular editor and visualization package☆108Dec 15, 2022Updated 3 years ago
- 3DStructGen: an interactive web-based 3D structure generation for non-periodic molecule and crystal.☆16Feb 10, 2020Updated 6 years ago
- gammcor code☆11Mar 10, 2026Updated 2 months ago
- CREST - A program for the automated exploration of low-energy molecular chemical space.☆316Dec 9, 2025Updated 5 months ago