instamatic-dev / edtoolsLinks
Collection of tools for automated processing and clustering of electron diffraction data
☆12Updated 2 months ago
Alternatives and similar repositories for edtools
Users that are interested in edtools are comparing it to the libraries listed below
Sorting:
- Set of scripts for working with Topas☆16Updated 3 months ago
- Plots absorption spectra from from ORCA output files☆19Updated 10 months ago
- Python script for command-line manipulation of molecules☆22Updated 2 years ago
- Non-covalent index plots in molecular systems.☆20Updated 7 years ago
- This library tackles the construction and efficient execution of computational chemistry workflows☆49Updated last year
- Database of hand-built OPLS-AA parameters and topologies for 464 molecules. Zip files contains parameter and topologies for OpenMM, Groma…☆35Updated 7 years ago
- A one-stop-shop for handling data in computational spectroscopy☆16Updated last week
- A python script to prepare GROMACS input files using INTERFACE forcefield☆24Updated 3 years ago
- Crystal structure container and parsers for structure formats.☆35Updated 2 weeks ago
- Generate coarse-grained molecular dynamics models from atomistic trajectories.☆64Updated 2 years ago
- ☆20Updated 3 weeks ago
- Program for revealing non-covalent interactions☆34Updated 2 years ago
- Generate canonical molecule identifiers for quantum chemistry database☆23Updated 4 years ago
- DiffPy-CMI tutorial files for the ADD2019 workshop, ILL, Grenoble☆12Updated 6 years ago
- A collection of tools designed for the automatic construction, and subsequent analysis, of chemical compounds.☆20Updated 2 months ago
- Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents☆29Updated 3 years ago
- An interactive tool for supporting the lifecycle of a computational molecular chemistry investigation☆26Updated 2 years ago
- ☆28Updated 3 years ago
- Create of Local Copy of the famous EMSL Basis Set Exhange. No more lag and a API for scripting.☆16Updated 8 years ago
- Debye's scattering equation & other analysis of atomistic models.☆54Updated last year
- Package for reading, analysis and visualization of metadynamics HILLS☆36Updated last year
- ☆15Updated 3 weeks ago
- A simple python package for drawing attractive chemical reaction energy level diagrams☆28Updated 5 years ago
- This small repository provides functionality for calculating the charge transfer integrals between two molecules.☆31Updated 2 years ago
- ☆23Updated 2 weeks ago
- A simple workflow for minimum energy conformer search based on force field optimization methods (UFF and MMFF94) available from RDKit.☆12Updated 5 years ago
- Compute Kinetic Isotope Effects using the Bigeleisen-Mayer equation☆22Updated last year
- Implementation of various machine learning representations for molecules☆24Updated 3 years ago
- Chemxls can recursively analyze directories and mine data from some of the most common computational chemistry input and output files. Th…☆20Updated 4 years ago
- Mirror of https://github.com/lukasturcani/stk - please file issues / fork / star that repo.☆21Updated 2 years ago