SCM-NV / nano-qmflowsLinks
Package containing several workflows to compute molecular properties for nanomaterials
☆12Updated 11 months ago
Alternatives and similar repositories for nano-qmflows
Users that are interested in nano-qmflows are comparing it to the libraries listed below
Sorting:
- ☆15Updated 2 years ago
- Tutorials showcasing various capabilities of Libra☆23Updated 2 weeks ago
- ☆18Updated 6 years ago
- Tracking citations of atomistic simulation engines☆21Updated last month
- ☆20Updated last year
- software package for tight-binding DFT calculations on ground and excited states of molecules☆9Updated 5 years ago
- 2017-09-26 Linux source.☆13Updated 3 years ago
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆26Updated 2 years ago
- Python-based plane wave density functional theory code for educational purposes☆29Updated 3 months ago
- An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimizat…☆33Updated last week
- Python implementation of electronic structure theories for simulating spectroscopic properties☆17Updated this week
- Tools to facilitate input generation and analysis of FCclasses (see http://www.iccom.cnr.it/en/fcclasses)☆13Updated 3 months ago
- MAISE Module for Ab Initio Structure Evolution (MAISE)☆34Updated 11 months ago
- PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+☆41Updated last year
- a unified interface for molecular harmonic vibrational frequency calculations☆31Updated 10 months ago
- A PSI4 plugin for X-ray absorption spectra (XPS, NEXAFS, PP-NEXAFS)☆11Updated last year
- Introductory course on the Vienna Ab Initio Simulation Package (VASP) given by Dr. Federico Dattila at the Institute of Chemical Research…☆21Updated 2 years ago
- Generator of polynomial machine learning potentials☆13Updated this week
- A crystallographic visualizer for Python, compatible with files from common softwares like Quantum ESPRESSO, VASP, CP2K, etc.☆20Updated 8 months ago
- python code to calculate inelastic-neutron-scattering dynamic structure factor, S(Q,w), from molecular dynamics trajectories using parall…☆18Updated last week
- A PyMOL plugin for visualizing vibrations in molecules and solids☆42Updated 8 months ago
- ☆19Updated 6 months ago
- Active learning workflow developed as a part of the upcoming article "Machine Learning Inter-Atomic Potentials Generation Driven by Activ…☆27Updated 3 years ago
- Natural Bond Orbital algorithm to handle systems characterized by periodic symmetry☆20Updated 3 years ago
- systematic molecular fragmentation by annihilation☆11Updated 5 years ago
- Crawford's Quantum Chemistry Exercises by Python approach☆30Updated 2 years ago
- DEPRECATED: Simple python scripts to somehow mangle CP2K output and generate some input☆26Updated 6 years ago
- Toolkit using the Atomistic Simulation Environment (ASE)☆19Updated 5 years ago
- Tools for Phono(3)py power users.☆33Updated last year
- Amateurish molecular electronic structure program.(for linux)☆23Updated 8 years ago