FriendsofECCE / ECCELinks
The purpose of this repo is to allow continued development of the Extensible Computational Chemistry Environment (ECCE) which used to be maintained by the PNNL
☆9Updated 6 years ago
Alternatives and similar repositories for ECCE
Users that are interested in ECCE are comparing it to the libraries listed below
Sorting:
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆32Updated 9 months ago
- ☆12Updated last month
- Quick Reaction Coordinate using Python☆39Updated last year
- Common molecule fragments for visualization in Avogadro☆17Updated 6 months ago
- ☆14Updated 11 months ago
- OMNI-P2x: A universal neural network potential for excited states☆11Updated 2 months ago
- Plug-in for ChimeraX providing features for building and manipulating organic and organometallic molecules as well as displaying output f…☆28Updated this week
- SpecDis is a handy tool to process the results of quantum-chemical ECD/UV, ORD, or VCD/IR calculations. It supports diverse software pack…☆10Updated 7 years ago
- Automation of computational chemistry tasks using GAMESS, Orca, PSI4 and Gaussian. Gamess tasks emphasise the use of FMO calculations.☆22Updated 3 months ago
- Plots absorption spectra from from ORCA output files☆19Updated 10 months ago
- Python tools for automating routine tasks encountered when running quantum chemistry computations.☆52Updated last week
- AC 209 Data Science Final project - A data driven, Quantum Mechanical understanding of Chemistry AKA Trying to make sense of 134k quantum…☆17Updated 10 years ago
- Statistical models to predict new materials☆14Updated 2 years ago
- autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis☆17Updated 3 years ago
- Extended conductor-like polarizable continuum solvation model☆20Updated 4 months ago
- Python input file generators for Avogadro 2☆14Updated 6 months ago
- A lightweight script to make vector images of molecules☆12Updated last month
- Scripts and instructions for deploying ORCA quantum chemistry program on Linux.☆17Updated 10 months ago
- Compute Kinetic Isotope Effects using the Bigeleisen-Mayer equation☆22Updated last year
- A collection of interpretive chemical tools for analyzing outputs of the quantum chemistry calculations.☆50Updated last year
- GAMESS wrapper for Python☆46Updated last year
- ☆20Updated 3 weeks ago
- TAMkin is a post-processing toolkit for thermochemistry and kinetics analysis.☆23Updated last year
- AARON (An Automated Reaction Optimizer for New catalysts) automates DFT optimizations of TS structures for asymmetric catalytic reactions…☆16Updated 4 years ago
- Scripts for using pymol together with quantum chemistry programs☆18Updated last year
- QM/MM interfacing in Python☆10Updated 6 years ago
- A wrapper to run xtb inside Gaussian.☆22Updated 4 years ago
- DensToolKit is a suite of programs for analyzing the molecular electron density (ρ) and several fields derived from it. DTK also include…☆17Updated last week
- Program for revealing non-covalent interactions☆34Updated 2 years ago
- A standalone library of the GFN-FF method. Extracted in large parts from the xtb program.☆14Updated 6 months ago