jhrmnn / pyberny
Molecular structure optimizer
☆117Updated 2 years ago
Alternatives and similar repositories for pyberny:
Users that are interested in pyberny are comparing it to the libraries listed below
- code for single-ended and double-ended molecular GSM☆56Updated this week
- A Python software package for saddle point optimization and minimization of atomic systems.☆96Updated 6 months ago
- Efficient And Fully Differentiable Extended Tight-Binding☆87Updated 2 weeks ago
- Collection of 'compound scripts' for use with the ORCA quantum chemistry software☆76Updated 2 months ago
- Light-weight tight-binding framework☆116Updated last week
- 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
- Automated Generation of Machine Learning Models of Molecular Potential Energy Surfaces☆72Updated 8 months 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
- Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.☆111Updated last month
- AI-enhanced computational chemistry☆80Updated last month
- Thermal and photochemical reaction path optimization and discovery☆62Updated 11 months ago
- ☆58Updated 3 weeks ago
- ☆34Updated last week
- Psi4Education Labs Public Repository. If you are submitting a new lab, please submit it to the psi4education-instructor repo.☆53Updated 3 years ago
- ☆44Updated this week
- std2 program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, SF-sTD-DFT, XsTDA, XsTD-DF…☆42Updated 2 months ago
- This library tackles the construction and efficient execution of computational chemistry workflows☆47Updated last year
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆98Updated 10 months ago
- A collection of tools and databases for atomistic machine learning☆48Updated 3 years ago
- An open source Python framework for transition interface and path sampling calculations.☆110Updated 3 months ago
- ☆84Updated 8 months ago
- A client interface to the QCArchive Project (read-only image of QCFractal)☆35Updated last year
- Geometry optimization code that includes the TRIC coordinate system☆178Updated 3 months ago
- Generally Applicable Atomic-Charge Dependent London Dispersion Correction☆19Updated 2 weeks ago
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆61Updated 8 months ago
- ☆46Updated 8 months ago
- tmQM dataset files☆53Updated last month
- Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)☆68Updated 5 months ago
- A wrapper to run xtb inside Gaussian.☆22Updated 4 years ago
- Quick Reaction Coordinate using Python☆38Updated 10 months ago