dkratzert / FinalCifLinks
A CIF file finalizer for small molecule crystallography with as much automation as possible.
☆18Updated 3 weeks ago
Alternatives and similar repositories for FinalCif
Users that are interested in FinalCif are comparing it to the libraries listed below
Sorting:
- a unified interface for molecular harmonic vibrational frequency calculations☆33Updated 4 months ago
- A PyMOL plugin for visualizing vibrations in molecules and solids☆43Updated last month
- ☆23Updated last week
- Generally Applicable Atomic-Charge Dependent London Dispersion Correction☆21Updated 2 weeks ago
- A python script to plot an energy level diagram from an input file.☆29Updated 5 years ago
- A visualization program for the display, manipulation, and analysis of isolated molecules and periodic structures☆46Updated 5 months ago
- This library tackles the construction and efficient execution of computational chemistry workflows☆50Updated last year
- Yet Another extended Hueckel Molecular Orbital Package☆27Updated last week
- This small repository provides functionality for calculating the charge transfer integrals between two molecules.☆32Updated 2 years ago
- LAMMPS plugin for AiiDA☆26Updated last week
- Library for Crystal Symmetry in Rust☆58Updated 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
- std2 program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, SF-sTD-DFT, XsTDA, XsTD-DF…☆47Updated last month
- Let's benchmark quantum chemistry packages!☆22Updated 5 years ago
- Library for Bayesian error estimation functionals for use in density functional theory codes☆27Updated 2 years ago
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆33Updated last year
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆55Updated 2 months ago
- ☆34Updated last month
- calculate chemical bond strength in solids, surfaces and molecules☆23Updated 2 months ago
- Python version of Grimme's D3-dispersion correction for Gaussian input/output☆18Updated 3 years ago
- High-throughput DFT of MOFs using ASE/VASP☆29Updated 2 years ago
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆75Updated this week
- Random symmetric initialization of crystals☆23Updated 7 years ago
- Python tool to manipulate Gaussian cube files☆49Updated 2 years ago
- Tools related to X-ray absorption spectroscopy (XAS)☆19Updated last year
- Open Computational Chemistry in C++☆20Updated last month
- python code to calculate inelastic-neutron-scattering dynamic structure factor, S(Q,w), from molecular dynamics trajectories using parall…☆19Updated 3 months ago
- The Element Movers Distance for chemical composition similarity☆36Updated 8 months ago
- Defect analysis modules for pymatgen☆59Updated last week
- Repository for 2022 Summer DFT for Catalysis i-CoMSE workshop☆14Updated 2 years ago