nanotech-empa / aiida-gaussian
AiiDA plugin for Gaussian quantum chemistry software
☆11Updated last week
Related projects: ⓘ
- Tracking citations of atomistic simulation engines☆19Updated last week
- Point symmetry analysis tool for theoretical chemistry objects☆17Updated 3 weeks ago
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆24Updated 3 weeks ago
- ☆18Updated last week
- A PyMOL plugin for visualizing vibrations in molecules and solids☆38Updated 2 years ago
- A program to automatically generate volcano plots for catalysis.☆11Updated 4 months ago
- code for ZStruct-2☆12Updated 2 weeks ago
- TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis☆28Updated 2 months ago
- A collection of files related to machine learning force fields☆18Updated 10 months ago
- ☆12Updated 3 years ago
- Quick tools for materials chemistry☆13Updated 3 months ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆48Updated this week
- BiCrystal is a Python 3 program that builds incommensurate unit cells of bilayer materials.☆13Updated 10 months ago
- Quick Uncertainty and Entropy via STructural Similarity☆29Updated 3 weeks ago
- ☆16Updated 2 months ago
- a unified interface for molecular harmonic vibrational frequency calculations☆28Updated last month
- Random symmetric initialization of crystals☆18Updated 6 years ago
- A crystallographic visualizer for Python, compatible with files from common softwares like Quantum ESPRESSO, VASP, CP2K, etc.☆18Updated 5 months ago
- An algorithm to match crystal structures atom-to-atom☆50Updated last year
- WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions☆27Updated 5 months ago
- Some tutorial-style examples for validating machine-learned interatomic potentials☆28Updated 9 months ago
- Public releases of the NeuralIL differentiable neural-network force field☆12Updated last week
- Band structure unfolding made easy!☆42Updated 3 weeks ago
- Dealing with slabs for first principles calculations of surfaces☆52Updated last year
- A fully featured ASE calculator for xTB☆12Updated last week
- Tight Binding Machine Learning Toolkit☆35Updated last month
- QuAcK: a software for emerging quantum electronic structure methods☆23Updated this week
- MoSDeF-GOMC: Python software for the creation of scientific workflows for the Monte Carlo simulation engine GOMC☆13Updated last month
- Wave-function analysis tool library☆26Updated last year
- Mr. Network is a python reaction-network for molecular systems☆11Updated 2 years ago