dkratzert / ShelXFileLinks
A parser and editor for SHELXL files.
☆12Updated 3 weeks ago
Alternatives and similar repositories for ShelXFile
Users that are interested in ShelXFile are comparing it to the libraries listed below
Sorting:
- Diffraction Integration for Advanced Light Sources☆95Updated this week
- IQmol version 3☆32Updated last month
- Crystal structure container and parsers for structure formats.☆35Updated 4 months ago
- Debye's scattering equation & other analysis of atomistic models.☆56Updated last year
- ☆34Updated last month
- a python package for the interfacial analysis of molecular simulations☆93Updated this week
- A package for atom-typing as well as applying and disseminating forcefields☆135Updated last week
- A CIF file finalizer for small molecule crystallography with as much automation as possible.☆18Updated 2 weeks ago
- A hierarchical, component based molecule builder☆201Updated this week
- Convert XYZ data to bond lengths & angles, calculate contacts, planes and dihedral angles and print tables☆37Updated last year
- A project (and object) for storing, manipulating, and converting molecular mechanics data.☆80Updated last week
- IQmol is an open source molecular editor and visualization package☆106Updated 2 years ago
- Atomistic Manipulation Toolkit☆93Updated 3 months ago
- Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections☆152Updated last week
- Conversion tool for molecular simulations☆214Updated last year
- Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.☆124Updated last month
- ☆18Updated this week
- Python Library for Automating Molecular Simulations☆86Updated last week
- Free Objects for Crystallography : Fox / ObjCryst++☆24Updated 4 months ago
- ☆40Updated 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.☆58Updated 4 months ago
- LOOS: a lightweight object-oriented structure analysis library☆125Updated last month
- Tinker: Software Tools for Molecular Design☆153Updated last week
- Thermal and photochemical reaction path optimization and discovery☆71Updated last year
- Collection of 'compound scripts' for use with the ORCA quantum chemistry software☆93Updated 3 weeks ago
- Reads crystallographic cif files and simulates diffraction☆73Updated 2 months ago
- Tools for exploring reciprocal space☆32Updated this week
- Computational Crystallography Toolbox☆268Updated this week
- Installable VMD as a python module☆146Updated 5 months ago
- molSimplify code☆200Updated 3 weeks ago