nickelandcopper / HartreeFockPythonProgramLinks
☆27Updated 4 years ago
Alternatives and similar repositories for HartreeFockPythonProgram
Users that are interested in HartreeFockPythonProgram are comparing it to the libraries listed below
Sorting:
- ☆62Updated last year
- Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)☆40Updated 3 weeks ago
- Interactive tutorials for the PIMD Massive Open Online Course☆24Updated 2 years ago
- Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)☆78Updated 2 months ago
- Generating Deep Potential with Python☆71Updated this week
- A... M... L...☆53Updated 3 years ago
- ☆28Updated 3 years ago
- ☆73Updated 2 years ago
- Automated Generation of Machine Learning Models of Molecular Potential Energy Surfaces☆74Updated 6 months ago
- DeePTB: A deep learning package for tight-binding Hamiltonian with ab initio accuracy.☆97Updated this week
- A Python software package for saddle point optimization and minimization of atomic systems.☆124Updated 3 months ago
- Tutorials on CP2K calculations☆60Updated 4 years ago
- add the influence of external field to REANN model☆25Updated last year
- Document and code of python and PySCF approach XYG3 type of density functional 2nd-derivative realization☆68Updated 4 months ago
- Machine Learning Interatomic Potential Predictions☆94Updated last year
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆72Updated 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…☆76Updated 7 months ago
- ☆113Updated last week
- Efficient And Fully Differentiable Extended Tight-Binding☆111Updated 2 weeks ago
- ☆101Updated last year
- I-ReaxFF: stand for Intelligent-Reactive Force Field☆36Updated last week
- Development versions of the g-xTB method. Final implementation will not happen here but in tblite (https://github.com/tblite/tblite).☆121Updated 4 months ago
- A Python library and command line interface for automated free energy calculations☆86Updated 3 weeks ago
- high dimensional neural network potential☆22Updated 3 years ago
- updated constant potential plugin for LAMMPS☆39Updated 2 years ago
- Gromacs to Lammps simulation converter☆86Updated 2 years ago
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆53Updated 3 years ago
- This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.☆53Updated 7 years ago
- MBX is an energy and force calculator for data-driven many-body simulations.☆45Updated 3 weeks ago
- Constant potential method in LAMMPS☆53Updated 2 years ago