trisyoungs / aten
Molecular / atomic coordinate editor
☆12Updated last year
Related projects ⓘ
Alternatives and complementary repositories for aten
- python wrappers for generating training files for the ReaxFF code☆23Updated 10 years ago
- A poor man's density functional theory program☆13Updated 2 weeks ago
- potfit force-matching code☆34Updated 9 months ago
- Many-body dispersion library☆52Updated last month
- ASE density-functional tight-binding calculator☆63Updated 3 weeks ago
- Tight Binding Machine Learning Toolkit☆35Updated this week
- DEPRECATED: Simple python scripts to somehow mangle CP2K output and generate some input☆25Updated 5 years ago
- Toolkit using the Atomistic Simulation Environment (ASE)☆19Updated 4 years ago
- Basic programs for generating Slater-Koster files for the DFTB-method☆25Updated this week
- MDANSE: Molecular Dynamics Analysis for Neutron Scattering Experiments☆22Updated this week
- PDielec is a Python package for post-processing solid state QM and MM calculations of Infrared Spectra☆13Updated this week
- TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis☆30Updated 4 months ago
- Point symmetry analysis tool for theoretical chemistry objects☆17Updated 2 months ago
- a unified interface for molecular harmonic vibrational frequency calculations☆30Updated 3 months ago
- A PSI4 plugin for X-ray absorption spectra (XPS, NEXAFS, PP-NEXAFS)☆11Updated 6 months ago
- Accurate many-body perturbation theory calculations of the electronic structure of molecules and clusters☆39Updated 6 months ago
- Lecture materials for: Ab initio methods in solid state physics.☆21Updated last month
- A command line tool written in Python/C++ for finding optimized SQS structures☆41Updated this week
- ☆39Updated 4 years ago
- MAISE Module for Ab Initio Structure Evolution (MAISE)☆33Updated 4 months ago
- Gauge-including magnetically induced currents.☆28Updated 11 months ago
- software package for tight-binding DFT calculations on ground and excited states of molecules☆9Updated 4 years ago
- PRinceton Orbital-Free Electronic Structure Software☆28Updated 4 years ago
- pwtools is a Python package for pre- and postprocessing of atomistic calculations, mostly targeted to Quantum Espresso, CPMD, CP2K and LA…☆64Updated 3 months ago
- The exciting code is a powerful open-source DFT package targeted to scientific developers and users that need a modern and adaptable plat…☆58Updated last month
- The CP2K plugin for the AiiDA workflow and provenance engine.☆23Updated 2 months ago
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆20Updated last year
- Examples of using the Atomic Simulation Environment☆29Updated 8 years ago
- A lightweight python package for reading and writing VASP ML_AB files☆32Updated 10 months ago
- A module for ASE for elastic constants calculation.☆35Updated 3 months ago