Psi4Education / psi4education
Psi4Education Labs Public Repository. If you are submitting a new lab, please submit it to the psi4education-instructor repo.
☆53Updated 3 years ago
Alternatives and similar repositories for psi4education:
Users that are interested in psi4education are comparing it to the libraries listed below
- PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+☆41Updated 11 months ago
- Course material for an undergraduate quantum chemistry lab class☆50Updated 8 months ago
- AP-Net: An atomic-pairwise neural network for smooth and transferable interaction potentials☆15Updated 4 years ago
- code for single-ended and double-ended molecular GSM☆56Updated this week
- Efficient And Fully Differentiable Extended Tight-Binding☆87Updated 2 weeks ago
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆70Updated this week
- tmQM dataset files☆53Updated last month
- A wrapper to run xtb inside Gaussian.☆22Updated 4 years ago
- ☆58Updated 3 weeks ago
- A client interface to the QCArchive Project (read-only image of QCFractal)☆35Updated last year
- 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
- Collection of 'compound scripts' for use with the ORCA quantum chemistry software☆76Updated 2 months ago
- Molecular structure optimizer☆117Updated 2 years ago
- AI-enhanced computational chemistry☆80Updated last month
- MLP training for molecular systems☆46Updated last week
- This library tackles the construction and efficient execution of computational chemistry workflows☆47Updated last year
- A Python software package for saddle point optimization and minimization of atomic systems.☆96Updated 6 months ago
- ☆44Updated this week
- ☆34Updated last week
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆98Updated 10 months ago
- Automated Generation of Machine Learning Models of Molecular Potential Energy Surfaces☆72Updated 8 months ago
- helPME: an efficient library for particle mesh Ewald☆28Updated 3 years ago
- Quick Reaction Coordinate using Python☆38Updated 10 months ago
- TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis☆30Updated last month
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆52Updated 2 months ago
- Materials for the 2021 PRACE Workshop @ SurfSARA☆30Updated 3 years ago
- A comprehensive tool for analyzing liquid solvation structure.☆50Updated 9 months ago
- Generally Applicable Atomic-Charge Dependent London Dispersion Correction☆19Updated 2 weeks ago
- A PyMOL plugin for visualizing vibrations in molecules and solids☆42Updated 7 months ago
- MBX is an energy and force calculator for data-driven many-body simulations.☆36Updated 7 months ago