rk-lindsey / chimes_calculatorLinks
Tools to interface ChIMES with various external codes.
☆22Updated last month
Alternatives and similar repositories for chimes_calculator
Users that are interested in chimes_calculator are comparing it to the libraries listed below
Sorting:
- Tight Binding Machine Learning Toolkit☆44Updated last month
- Many-body dispersion library☆56Updated last year
- TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis☆35Updated 2 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…☆73Updated 4 months ago
- python workflow toolkit☆43Updated 3 weeks ago
- ASE density-functional tight-binding calculator☆67Updated 8 months ago
- Quick Uncertainty and Entropy via STructural Similarity☆49Updated last week
- Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)☆40Updated 4 months ago
- PRinceton Orbital-Free Electronic Structure Software☆30Updated 5 years ago
- A scalable and versatile library to generate representations for atomic-scale learning☆82Updated last year
- helPME: an efficient library for particle mesh Ewald☆29Updated 3 years ago
- Python library written in C++ for calculation of local atomic structural environment☆68Updated last year
- std2 program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, SF-sTD-DFT, XsTDA, XsTD-DF…☆44Updated 7 months ago
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆73Updated last week
- Tracking citations of atomistic simulation engines☆24Updated this week
- A PyMOL plugin for visualizing vibrations in molecules and solids☆42Updated last year
- SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)☆48Updated 3 years ago
- Extended XYZ specification and parsers☆21Updated last year
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆53Updated 3 years ago
- A Set of Tutorials for the LAMMPS Simulation Package☆31Updated this week
- A library that enables code interoperability via the MolSSI Driver Interface.☆34Updated this week
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆54Updated last month
- UF3: a python library for generating ultra-fast interatomic potentials☆68Updated 3 months ago
- Computing representations for atomistic machine learning☆73Updated this week
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆40Updated this week
- Deprecated - see `pair_nequip_allegro`☆44Updated 5 months ago
- a unified interface for molecular harmonic vibrational frequency calculations☆31Updated 2 months ago
- An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimizat…☆34Updated last week
- A Python software package for saddle point optimization and minimization of atomic systems.☆117Updated 2 weeks ago
- ☆44Updated 5 months ago