molmod / QuickFF
A Python code to quickly derive ab initio parameterized force fields.
☆38Updated last year
Related projects ⓘ
Alternatives and complementary repositories for QuickFF
- code for single-ended and double-ended molecular GSM☆53Updated last year
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆51Updated 3 months ago
- MDAnalysis wrapper around Packmol☆28Updated last year
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆20Updated last year
- This library tackles the construction and efficient execution of computational chemistry workflows☆45Updated 9 months ago
- Molden2AIM is a utility program which can be used to create AIM-WFN, AIM-WFX, and NBO-47 files from a Molden file.☆52Updated 8 months ago
- A PyMOL plugin for visualizing vibrations in molecules and solids☆40Updated last month
- Automated Generation of Machine Learning Models of Molecular Potential Energy Surfaces☆66Updated 3 months ago
- The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of mole…☆69Updated last week
- Thermal and photochemical reaction path optimization and discovery☆57Updated 6 months ago
- Collection of 'compound scripts' for use with the ORCA quantum chemistry software☆61Updated this week
- A Python software package for saddle point optimization and minimization of atomic systems.☆72Updated last month
- A... M... L...☆47Updated 2 years ago
- A comprehensive tool for analyzing liquid solvation structure.☆46Updated 4 months ago
- ☆35Updated this week
- ☆55Updated 2 weeks ago
- ☆48Updated 3 years ago
- ASE density-functional tight-binding calculator☆63Updated 3 weeks ago
- MBX is an energy and force calculator for data-driven many-body simulations.☆31Updated 2 months ago
- A python utility to convert between XYZ and Z-matrix geometries.☆41Updated 2 years ago
- Yaff is yet another force-field code☆31Updated 2 years ago
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆34Updated 2 weeks ago
- SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)☆47Updated 2 years ago
- Fully validating pure-python CP2K input file tools including preprocessing capabilities☆49Updated this week
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆50Updated 2 years ago
- This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.☆47Updated 6 years ago
- ☆57Updated this week
- A collection of tools and databases for atomistic machine learning☆46Updated 3 years ago
- Python tools for automating routine tasks encountered when running quantum chemistry computations.☆45Updated this week
- python scripts useful to users of computational chemistry software☆39Updated 2 years ago