code for single-ended and double-ended molecular GSM
☆68Jun 30, 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.☆134Feb 11, 2026Updated 8 months ago
- Thermal and photochemical reaction path optimization and discovery☆82Aug 13, 2026Updated 2 months ago
- Using quantum chemical computation to find important reactions without requiring human intuition.☆21May 9, 2018Updated 8 years ago
- code for ZStruct-2☆17Aug 31, 2024Updated 2 years ago
- Quick Reaction Coordinate: normal mode displacement of transition structures☆45Sep 27, 2026Updated 3 weeks ago
- Simple, predictable pricing with DigitalOcean hosting • AdAlways know what you'll pay with monthly caps and flat pricing. Enterprise-grade infrastructure trusted by 600k+ customers.
- rNets: A standalone package to visualize reaction networks☆17Oct 18, 2024Updated last year
- ☆56Jul 13, 2022Updated 4 years ago
- A PSI4 plugin for X-ray absorption spectra (XPS, NEXAFS, PP-NEXAFS)☆11May 15, 2024Updated 2 years ago
- Amateurish molecular electronic structure program.(for linux)☆25Nov 1, 2016Updated 9 years ago
- Natural-orbital Functional based on PySCF☆11Aug 27, 2024Updated 2 years ago
- A fast domain decomposition based implementation of the COSMO solvation model☆16Jun 15, 2020Updated 6 years ago
- Generic Machine Learning Potential for Accelerating Transition State Search in Organic Synthesis.☆19Mar 29, 2026Updated 6 months ago
- Electronegativity equilibration model for atomic partial charges☆26Updated this week
- Brilliantly Advanced General Electronic-structure Library☆124Mar 31, 2025Updated last year
- Open source password manager - Proton Pass • AdSecurely store, share, and autofill your credentials with Proton Pass, the end-to-end encrypted password manager trusted by millions.
- Extended conductor-like polarizable continuum solvation model☆26Aug 24, 2026Updated last month
- Geometrical Counter-Poise Correction☆14Aug 17, 2026Updated 2 months ago
- Python API for the extended tight binding program package☆130Sep 3, 2024Updated 2 years ago
- Nudged-Elastic Band implementation in python☆25Dec 31, 2016Updated 9 years ago
- A standalone library of the GFN-FF method. Extracted in large parts from the xtb program.☆25Updated this week
- Savoie Group's Yet Another Reaction Program for high-thoughput chemical reaction characterization☆38Updated this week
- Molecular structure optimizer☆133Jul 18, 2026Updated 3 months ago
- Mr. Network is a python reaction-network for molecular systems☆11Jun 22, 2022Updated 4 years ago
- ☆68Oct 9, 2025Updated last year
- 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.
- ☆29Jun 9, 2026Updated 4 months ago
- Light-weight tight-binding framework☆226Updated this week
- Modular computation tool chain library☆23Oct 9, 2026Updated last week
- automated reaction profile generation☆215Mar 10, 2026Updated 7 months ago
- Semiempirical Extended Tight-Binding Program Package☆850Oct 8, 2026Updated last week
- ☆88Oct 9, 2025Updated last year
- Geometry optimization code that includes the TRIC coordinate system☆229Jul 19, 2026Updated 2 months ago
- Automated reaction pathway search for gas-phase molecules☆64Updated this week
- This library tackles the construction and efficient execution of computational chemistry workflows☆55Feb 1, 2024Updated 2 years ago
- 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.
- A Python software package for saddle point optimization and minimization of atomic systems.☆184Sep 2, 2026Updated last month
- Automated reaction discovery and dataset generation with the growing string method☆23Feb 6, 2020Updated 6 years ago
- 3DStructGen: an interactive web-based 3D structure generation for non-periodic molecule and crystal.☆16Feb 10, 2020Updated 6 years ago
- Python program for aggregation and reaction☆25Oct 10, 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.☆64Jul 17, 2025Updated last year
- A python module for manipulating cartesian and internal coordinates.☆88Oct 9, 2026Updated last week
- 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