pcxod / olex2Links
☆19Updated this week
Alternatives and similar repositories for olex2
Users that are interested in olex2 are comparing it to the libraries listed below
Sorting:
- Crystal structure container and parsers for structure formats.☆35Updated last month
- Collection of tools for automated processing and clustering of electron diffraction data☆13Updated 7 months ago
- ☆23Updated 3 weeks ago
- python wrapper for fdmnes data input/output☆13Updated 4 years ago
- A PSI4 plugin for X-ray absorption spectra (XPS, NEXAFS, PP-NEXAFS)☆11Updated last year
- Open Computational Chemistry in C++☆21Updated last month
- A JupyterLab launcher extension to view the molecular orbitals.☆19Updated last year
- A package for plotting and manipulating 1D spectra☆12Updated last year
- Create of Local Copy of the famous EMSL Basis Set Exhange. No more lag and a API for scripting.☆16Updated 8 years ago
- Repository containing code for analysis of Raman and IR spectra datasets☆27Updated 5 years ago
- ⚛️ A Python library and a command-line tool that creates input files for computational chemistry packages☆17Updated 6 years ago
- A Basic Symmetry Module (Python)☆17Updated last month
- Debye's scattering equation & other analysis of atomistic models.☆57Updated 2 years ago
- Interatomic potential creating using DFT training data.☆27Updated 6 years ago
- A standalone library of the GFN-FF method. Extracted in large parts from the xtb program.☆16Updated 11 months ago
- A one-stop-shop for handling data in computational spectroscopy☆17Updated this week
- A CIF file finalizer for small molecule crystallography with as much automation as possible.☆20Updated 3 weeks ago
- TAMkin is a post-processing toolkit for thermochemistry and kinetics analysis.☆23Updated 2 years ago
- Syntax highlighting for Orca input files in vim☆15Updated 3 years ago
- PyXRD is a python implementation of the matrix algorithm for computer modeling of X-ray diffraction (XRD) patterns of disordered lamellar…☆67Updated 5 years ago
- AiiDA plugin of the high-performance density functional theory code JuKKR (www.judft.de) for high-throughput electronic structure calcula…☆15Updated 4 months ago
- SpecDis is a handy tool to process the results of quantum-chemical ECD/UV, ORD, or VCD/IR calculations. It supports diverse software pack…☆10Updated 8 years ago
- Reads crystallographic cif files and simulates diffraction☆73Updated 3 months ago
- Plots absorption spectra from from ORCA output files☆20Updated last year
- ☆21Updated 3 months ago
- Data structures, algorithms, and parsing for crystallography☆52Updated 11 months ago
- Official public repository for the XtalOpt crystallographic multi-objective variable-composition evolutionary algorithm☆49Updated 2 months ago
- A Python interface to the electron microscopy simulation program QSTEM☆64Updated 5 years ago
- ☆36Updated 2 months ago
- Python implementation of FitIt software to fit X-ray absorption near edge structure (XANES) extended with additional features.☆41Updated last year