smutao / PyVibMS
A PyMOL plugin for visualizing vibrations in molecules and solids
☆40Updated last month
Related projects ⓘ
Alternatives and complementary repositories for PyVibMS
- a unified interface for molecular harmonic vibrational frequency calculations☆30Updated 3 months ago
- Tool for finding atomic environments in crystal structures☆21Updated 4 months ago
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆50Updated 2 years ago
- ☆39Updated 4 years ago
- This small repository provides functionality for calculating the charge transfer integrals between two molecules.☆29Updated last year
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆34Updated 2 weeks ago
- A GUI program for plotting Minimal energy path on potential energy surface.☆34Updated 3 years ago
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆20Updated last year
- PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+☆39Updated 5 months ago
- Automated creation and manipulation of Chemical Reaction Networks (CRNs) in heterogeneous catalysis, allowing the fast estimation of the …☆23Updated 2 months ago
- Gromacs Topology Files for common Ionic Liquids☆15Updated last week
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆48Updated 2 months ago
- Symmetry-Adapted Learning of Three-dimensional Electron Densities☆31Updated this week
- LAMMPS plugin for AiiDA☆25Updated this week
- ☆24Updated last year
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆51Updated 3 months ago
- Tight Binding Machine Learning Toolkit☆35Updated this week
- Code to compute Onsager transport coefficients from molecular dynamics simulations using mean-square displacements.☆19Updated 3 years ago
- Quick Uncertainty and Entropy via STructural Similarity☆30Updated 2 months ago
- Psi4Education Labs Public Repository. If you are submitting a new lab, please submit it to the psi4education-instructor repo.☆45Updated 2 years ago
- AutoTST: A framework to perform automated transition state theory calculations☆33Updated 3 months ago
- MBX is an energy and force calculator for data-driven many-body simulations.☆31Updated 2 months ago
- ☆17Updated 3 years ago
- A lightweight python package for reading and writing VASP ML_AB files☆32Updated 10 months ago
- Code and examples to compute IR spectra from normal mode analysis☆11Updated 2 years ago
- An interactive structure viewer alongside its simulated diffraction pattern☆16Updated last month
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆25Updated last month
- Clean, Uniform and Refined with Automatic Tracking from Experimental Database (CURATED) COFs☆34Updated last year
- The RASPA plugin for the AiiDA workflow and provenance engine. http://www.aiida.net☆11Updated last year
- ☆28Updated 5 months ago