smutao / PyVibMS
A PyMOL plugin for visualizing vibrations in molecules and solids
☆42Updated 5 months ago
Alternatives and similar repositories for PyVibMS:
Users that are interested in PyVibMS are comparing it to the libraries listed below
- a unified interface for molecular harmonic vibrational frequency calculations☆30Updated 7 months ago
- PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+☆41Updated 9 months ago
- This small repository provides functionality for calculating the charge transfer integrals between two molecules.☆31Updated last year
- Tool for finding atomic environments in crystal structures☆21Updated 8 months ago
- Tight Binding Machine Learning Toolkit☆37Updated last week
- Repository for 2022 Summer DFT for Catalysis i-CoMSE workshop☆13Updated last year
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆23Updated last week
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆25Updated last year
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆35Updated this week
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆50Updated 3 weeks ago
- ☆27Updated 2 years ago
- A... M... L...☆48Updated 3 years ago
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆58Updated 7 months ago
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆50Updated 2 years ago
- MBX is an energy and force calculator for data-driven many-body simulations.☆36Updated 6 months ago
- std2 program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, SF-sTD-DFT, XsTDA, XsTD-DF…☆38Updated last month
- High-throughput DFT of MOFs using ASE/VASP☆27Updated last year
- LAMMPS plugin for AiiDA☆25Updated this week
- Efficient And Fully Differentiable Extended Tight-Binding☆84Updated last week
- ☆66Updated last year
- ☆41Updated last month
- This repository contains detailed instructions, input files and data analysis Jupyter notebooks for performing free energy calculations …☆17Updated 4 years ago
- A lightweight python package for reading and writing VASP ML_AB files☆35Updated 3 weeks ago
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆63Updated last week
- ☆42Updated 4 years ago
- MLP training for molecular systems☆43Updated last week
- Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)☆31Updated last week
- Tutorials showcasing various capabilities of Libra☆22Updated 3 weeks ago
- ☆28Updated 2 weeks ago
- Automated creation and manipulation of Chemical Reaction Networks (CRNs) in heterogeneous catalysis, allowing the evaluation of species a…☆26Updated this week