dkratzert / ShelXFileLinks
A parser and editor for SHELXL files.
☆12Updated last month
Alternatives and similar repositories for ShelXFile
Users that are interested in ShelXFile are comparing it to the libraries listed below
Sorting:
- IQmol version 3☆33Updated 2 months ago
- IQmol is an open source molecular editor and visualization package☆106Updated 3 years ago
- Diffraction Integration for Advanced Light Sources☆95Updated last week
- A CIF file finalizer for small molecule crystallography with as much automation as possible.☆20Updated last week
- a python package for the interfacial analysis of molecular simulations☆94Updated last month
- Molecular structure optimizer☆128Updated 3 years ago
- ☆35Updated 2 months ago
- Tinker: Software Tools for Molecular Design☆159Updated this week
- Periodic table, physical constants, and molecule parsing for quantum chemistry.☆177Updated 2 months ago
- A package for atom-typing as well as applying and disseminating forcefields☆138Updated this week
- The source of the votca-csg and xtp packages☆57Updated this week
- Molden2AIM is a utility program which can be used to create AIM-WFN, AIM-WFX, and NBO-47 files from a Molden file.☆59Updated 5 months ago
- Python Library for Automating Molecular Simulations☆86Updated this week
- Crystal structure container and parsers for structure formats.☆35Updated last month
- Light-weight tight-binding framework☆177Updated last week
- Debye's scattering equation & other analysis of atomistic models.☆57Updated 2 years ago
- Collection of 'compound scripts' for use with the ORCA quantum chemistry software☆96Updated last month
- Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections☆153Updated last month
- A project (and object) for storing, manipulating, and converting molecular mechanics data.☆85Updated this week
- SgInfo - Space Group Info☆18Updated 3 years ago
- Tools for handling CIF files, and CIF parsers used for the Crystallography Open Database (COD)☆23Updated last month
- Thermal and photochemical reaction path optimization and discovery☆73Updated last year
- Molecular Orbital PACkage☆165Updated 3 weeks ago
- Generally Applicable Atomic-Charge Dependent London Dispersion Correction☆203Updated last week
- Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.☆125Updated 3 weeks ago
- Collective variables library for molecular simulation and analysis programs☆235Updated last week
- molSimplify code☆205Updated 2 weeks ago
- python simulation interface for molecular modeling☆101Updated 3 years ago
- The CPMD code is a parallelized plane wave / pseudopotential implementation of Density Functional Theory, particularly designed for ab-in…☆49Updated 2 years ago
- Conversion tool for molecular simulations☆216Updated last year