dralgroup / MLinQCbook22Links
☆26Updated 2 years ago
Alternatives and similar repositories for MLinQCbook22
Users that are interested in MLinQCbook22 are comparing it to the libraries listed below
Sorting:
- Python-based plane wave density functional theory code for educational purposes☆29Updated 3 months ago
- PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+☆41Updated last year
- An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimizat…☆33Updated last week
- Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)☆38Updated 2 weeks ago
- ☆59Updated 6 months ago
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆26Updated 2 years ago
- ☆30Updated last year
- ☆15Updated 2 years ago
- Tutorials showcasing various capabilities of Libra☆23Updated 2 weeks ago
- Interactive tutorials for the PIMD Massive Open Online Course☆23Updated last year
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆28Updated 3 months ago
- ☆19Updated 3 years 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 last month
- Advanced ASE Transition State Tools for ABACUS and Deep-Potential☆32Updated 3 months ago
- Tight Binding Machine Learning Toolkit☆38Updated this week
- Crawford's Quantum Chemistry Exercises by Python approach☆30Updated 2 years ago
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆52Updated 2 years ago
- a unified interface for molecular harmonic vibrational frequency calculations☆31Updated 10 months ago
- “Ab initio thermodynamics of liquid and solid water” Bingqing Cheng, Edgar A. Engel, JÖrg Behler, Christoph Dellago and Michele Ceriotti…☆27Updated 5 years ago
- Amateurish molecular electronic structure program.(for linux)☆23Updated 8 years ago
- MBX is an energy and force calculator for data-driven many-body simulations.☆39Updated 9 months ago
- Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)☆70Updated last 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 4 months ago
- ☆46Updated 2 years ago
- ☆67Updated 2 years ago
- A PyMOL plugin for visualizing vibrations in molecules and solids☆42Updated 8 months ago
- JADE-NAMD: An package for the on-the-fly nonadiabatic molecular dynamics simulation☆18Updated 4 years ago
- Machine-Learning-Based Interatomic Potentials for Catalysis: an Universal Catalytic Large Atomic Model☆37Updated 2 weeks ago
- add the influence of external field to REANN model☆24Updated 9 months ago
- TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis☆33Updated 3 months ago