AK-Kleemiss / NoSpherA2Links
Software to calculate atomic scattering factors and properties for Quantum Crystallography
☆13Updated last week
Alternatives and similar repositories for NoSpherA2
Users that are interested in NoSpherA2 are comparing it to the libraries listed below
Sorting:
- Open Computational Chemistry in C++☆20Updated last week
- DensToolKit is a suite of programs for analyzing the molecular electron density (ρ) and several fields derived from it. DTK also include…☆18Updated 2 weeks ago
- ☆14Updated 2 months ago
- Geometrical Counter-Poise Correction☆11Updated 9 months ago
- ☆12Updated last year
- Distributed system for scaling quantum chemistry computations☆18Updated 2 months ago
- RPMD and rate constant calculations on black-box potential energy surfaces☆14Updated last month
- A standalone library of the GFN-FF method. Extracted in large parts from the xtb program.☆14Updated 7 months ago
- Full-potential Linearized Augmented Plane Wave code FLEUR: All-electron DFT (repo mirror)☆13Updated last month
- TAMkin is a post-processing toolkit for thermochemistry and kinetics analysis.☆23Updated last year
- Scripts for using pymol together with quantum chemistry programs☆18Updated last year
- for Quantum Crystallography☆26Updated this week
- Pseudopotential converter from upf to psp8☆11Updated 2 years ago
- Package containing several workflows to compute molecular properties for nanomaterials☆12Updated last year
- Plots IR spectra from from ORCA output files☆22Updated 11 months ago
- Personal collection of scripts to handle FHI-aims calculations.☆11Updated last year
- GNN models and Datasets for Halogen BDEs☆10Updated last year
- Python version of Grimme's D3-dispersion correction for Gaussian input/output☆17Updated 3 years ago
- APDFT calculates quantumchemical results for many molecules at once.☆14Updated 2 years ago
- Atoms-in-molecules density partitioning schemes based on stockholder recipe☆22Updated last week
- a unified interface for molecular harmonic vibrational frequency calculations☆31Updated last month
- systematic molecular fragmentation by annihilation☆11Updated 5 years ago
- SPMS table of pseudopotentials☆19Updated 2 years ago
- Extended conductor-like polarizable continuum solvation model☆20Updated 5 months ago
- Point symmetry analysis tool for theoretical chemistry objects☆20Updated 5 months ago
- Tracking citations of atomistic simulation engines☆23Updated last week
- ☆23Updated last week
- 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 7 years ago
- Stack of codes for dedicated pre- and post-processing tasks for Quantum Machine Learning (QML)☆18Updated 3 weeks ago
- A PSI4 plugin for X-ray absorption spectra (XPS, NEXAFS, PP-NEXAFS)☆11Updated last year