carlosborca / CrystaLattELinks
Set of scripts to automate the calculation of crystal lattice energies.
☆14Updated last year
Alternatives and similar repositories for CrystaLattE
Users that are interested in CrystaLattE are comparing it to the libraries listed below
Sorting:
- Python utilities for performing MECP (Minimum Energy Crossing Point) with Gaussian☆20Updated 5 years ago
- An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimizat…☆57Updated last week
- PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+☆47Updated last year
- code for single-ended and double-ended molecular GSM☆64Updated 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…☆50Updated 3 months ago
- Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)☆40Updated this week
- This package is an open-source (GPLv3) interface between QM and MM software so that QM/MM calculations can be performed with polarizable …☆15Updated last year
- A Computational Chemistry DataBase☆45Updated 4 years ago
- Automated Generation of Machine Learning Models of Molecular Potential Energy Surfaces☆74Updated 6 months ago
- Python module for VPT2 calculations using Psi4 and QCEngine.☆16Updated 7 months ago
- A Python software package for saddle point optimization and minimization of atomic systems.☆124Updated 3 months ago
- 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…☆76Updated 7 months ago
- Basis set optimization library for quantum chemistry☆36Updated 6 months ago
- Molecular structure optimizer☆128Updated 3 years ago
- This small repository provides functionality for calculating the charge transfer integrals between two molecules.☆33Updated 2 years ago
- The release-only repository of the subsystem focused quantum chemistry code Serenity☆44Updated 8 months ago
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆72Updated this week
- ☆33Updated last year
- Parallel implementation of the Effective Fragment Potential Method☆26Updated 3 months ago
- Basic programs for generating Slater-Koster files for the DFTB-method☆27Updated 11 months ago
- systematic molecular fragmentation by annihilation☆11Updated 6 years ago
- A Python script for rendering cube files generated by Psi4☆19Updated 9 months ago
- A PyMOL plugin for visualizing vibrations in molecules and solids☆44Updated 3 months ago
- PyTorch Autodiff DFT-D3 Implementation.☆23Updated this week
- Psi4Education Labs Public Repository. If you are submitting a new lab, please submit it to the psi4education-instructor repo.☆55Updated 3 years ago
- ☆36Updated 2 months ago
- A PSI4 plugin for X-ray absorption spectra (XPS, NEXAFS, PP-NEXAFS)☆11Updated last year
- Tools to facilitate input generation and analysis of FCclasses (see http://www.iccom.cnr.it/en/fcclasses)☆14Updated this week
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆53Updated 3 years ago