dkratzert / ShelXFile
A parser and editor for SHELXL files.
☆12Updated 3 months ago
Alternatives and similar repositories for ShelXFile:
Users that are interested in ShelXFile are comparing it to the libraries listed below
- Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections☆141Updated 4 months ago
- a python package for the interfacial analysis of molecular simulations☆83Updated last month
- IQmol version 3☆25Updated last month
- Collection of tools for automated processing and clustering of electron diffraction data☆11Updated last year
- Python Library for Automating Molecular Simulations☆67Updated this week
- Convert XYZ data to bond lengths & angles, calculate contacts, planes and dihedral angles and print tables☆33Updated 11 months ago
- A simple python package for drawing attractive chemical reaction energy level diagrams☆28Updated 5 years ago
- A CIF file finalizer for small molecule crystallography with as much automation as possible.☆14Updated this week
- Conversion tool for molecular simulations☆192Updated 7 months ago
- ☆25Updated 2 weeks ago
- Tinker9: Next Generation of Tinker with GPU Support☆50Updated last year
- Gromacs to Lammps simulation converter☆72Updated last year
- Collection of 'compound scripts' for use with the ORCA quantum chemistry software☆70Updated last week
- Debye's scattering equation & other analysis of atomistic models.☆51Updated last year
- Tools for exploring reciprocal space☆30Updated 2 weeks ago
- Tinker: Software Tools for Molecular Design☆135Updated this week
- Physical validation of molecular simulations☆56Updated 3 weeks ago
- Diffraction Integration for Advanced Light Sources☆81Updated this week
- Generally Applicable Atomic-Charge Dependent London Dispersion Correction☆19Updated this week
- Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.☆103Updated this week
- ☆57Updated 2 months ago
- Tool for generating MARTINI Polymer itps and structures☆15Updated 4 years ago
- The CPMD code is a parallelized plane wave / pseudopotential implementation of Density Functional Theory, particularly designed for ab-in…☆42Updated 2 years ago
- Light-weight tight-binding framework☆103Updated last month
- code for single-ended and double-ended molecular GSM☆55Updated last week
- Generate coarse-grained molecular dynamics models from atomistic trajectories.☆60Updated 2 years ago
- This library tackles the construction and efficient execution of computational chemistry workflows☆45Updated 11 months ago
- Molden2AIM is a utility program which can be used to create AIM-WFN, AIM-WFX, and NBO-47 files from a Molden file.☆52Updated 10 months ago
- std2 program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, SF-sTD-DFT, XsTDA, XsTD-DF…☆35Updated 3 weeks ago
- Merge X-ray diffraction data with Wilson's priors, variational inference, and metadata☆16Updated last week