dkratzert / ShelXFileLinks
A parser and editor for SHELXL files.
☆14Updated 3 months ago
Alternatives and similar repositories for ShelXFile
Users that are interested in ShelXFile are comparing it to the libraries listed below
Sorting:
- IQmol version 3☆36Updated 4 months ago
- A hierarchical, component based molecule builder☆208Updated last week
- Debye's scattering equation & other analysis of atomistic models.☆58Updated last month
- Light-weight tight-binding framework☆184Updated last month
- Diffraction Integration for Advanced Light Sources☆98Updated this week
- Python Library for Automating Molecular Simulations☆88Updated this week
- python simulation interface for molecular modeling☆103Updated 3 years ago
- Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.☆128Updated 3 weeks ago
- a python package for the interfacial analysis of molecular simulations☆94Updated 2 weeks ago
- Molden2AIM is a utility program which can be used to create AIM-WFN, AIM-WFX, and NBO-47 files from a Molden file.☆59Updated 6 months ago
- Thermal and photochemical reaction path optimization and discovery☆72Updated last year
- The CPMD code is a parallelized plane wave / pseudopotential implementation of Density Functional Theory, particularly designed for ab-in…☆50Updated 3 years ago
- A package for atom-typing as well as applying and disseminating forcefields☆140Updated last week
- Tinker: Software Tools for Molecular Design☆160Updated this week
- Quantum Chemistry Web Platform☆71Updated 2 months ago
- Conversion tool for molecular simulations☆223Updated 2 weeks ago
- Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections☆153Updated 2 months ago
- MolMod is a collection of molecular modelling tools for python.☆60Updated last year
- molSimplify code☆210Updated last week
- 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
- LOOS: a lightweight object-oriented structure analysis library☆127Updated 3 months ago
- Molecular Orbital PACkage☆167Updated this week
- Collection of 'compound scripts' for use with the ORCA quantum chemistry software☆101Updated 3 months ago
- This software is a general purpose classical simulation package. Online documentation available at:☆89Updated this week
- ☆36Updated 3 months ago
- Python package to aid materials design and informatics☆128Updated this week
- Atomistic Manipulation Toolkit☆94Updated 6 months ago
- ☆24Updated last month
- A project (and object) for storing, manipulating, and converting molecular mechanics data.☆88Updated this week
- Mirror of https://github.com/lukasturcani/stk - please file issues / fork / star that repo.☆21Updated 3 years ago