USCCACS / RXMDLinks
RXMD : Linear-Scaling Parallel Reactive Molecular Dynamics Simulation Engine
☆26Updated last week
Alternatives and similar repositories for RXMD
Users that are interested in RXMD are comparing it to the libraries listed below
Sorting:
- a unified interface for molecular harmonic vibrational frequency calculations☆31Updated last month
- A Computational Chemistry DataBase☆42Updated 4 years ago
- An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimizat…☆34Updated 2 weeks ago
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆32Updated 10 months ago
- LAMMPS tutorials for both beginners and advanced users: the article☆28Updated last month
- Tight Binding Machine Learning Toolkit☆44Updated 3 weeks ago
- AutoTST: A framework to perform automated transition state theory calculations☆42Updated last year
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆53Updated last week
- Tools to interface ChIMES with various external codes.☆22Updated 3 weeks ago
- The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of mole…☆73Updated 3 months ago
- Basis set optimization library for quantum chemistry☆35Updated 2 months ago
- KIM-based Learning-Integrated Fitting Framework for interatomic potentials.☆38Updated this week
- ☆30Updated 5 years ago
- Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)☆40Updated 3 months ago
- ☆19Updated 3 years ago
- Many-body dispersion library☆56Updated 11 months ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆54Updated 2 weeks ago
- python workflow toolkit☆43Updated last week
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆53Updated 3 years ago
- This repository contains wrapper scripts compatible with the otool_external interface in ORCA.☆29Updated 2 weeks ago
- Gaussian Approximation Potential Training☆17Updated 3 years ago
- Tracking citations of atomistic simulation engines☆24Updated this week
- Solution of Hartree-Fock equations within Pople's STO-3G basis set☆38Updated 6 years ago
- Notes on Electronic Structure Theory (CHEM532)☆25Updated 7 months ago
- Fast continuum solvation based on domain decomposition☆24Updated last month
- std2 program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, SF-sTD-DFT, XsTDA, XsTD-DF…☆43Updated 6 months ago
- Python library for numerical integration, interpolation, and differentiation on (molecular) grids.☆69Updated 2 months ago
- A PyMOL plugin for visualizing vibrations in molecules and solids☆42Updated 11 months ago
- ☆31Updated last year
- DensToolKit is a suite of programs for analyzing the molecular electron density (ρ) and several fields derived from it. DTK also include…☆18Updated last month