Crespo-Otero-group / fromage
Framework for Molecular Aggregate Excitation
☆21Updated last month
Related projects ⓘ
Alternatives and complementary repositories for fromage
- code for single-ended and double-ended molecular GSM☆52Updated last year
- stda program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, and SF-sTD-DFT)☆31Updated last year
- Efficient And Fully Differentiable Extended Tight-Binding☆66Updated last week
- PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+☆38Updated 5 months ago
- A Python software package for saddle point optimization and minimization of atomic systems.☆68Updated 3 weeks ago
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆20Updated last year
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆18Updated this week
- AP-Net: An atomic-pairwise neural network for smooth and transferable interaction potentials☆14Updated 4 years ago
- Tight Binding Machine Learning Toolkit☆35Updated last week
- MBX is an energy and force calculator for data-driven many-body simulations.☆30Updated last month
- Python package to analyse the structural dynamics of perovskites☆33Updated 3 weeks ago
- ☆43Updated 2 weeks ago
- sTDA-xTB Hamiltonian for ground state☆16Updated 2 years ago
- A PyMOL plugin for visualizing vibrations in molecules and solids☆39Updated last month
- Automated creation and manipulation of Chemical Reaction Networks (CRNs) in heterogeneous catalysis, allowing the fast estimation of the …☆23Updated last month
- A... M... L...☆47Updated 2 years ago
- Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)☆59Updated this week
- Thermal and photochemical reaction path optimization and discovery☆55Updated 5 months ago
- This software is a general purpose classical simulation package.☆43Updated this week
- ☆26Updated 2 years ago
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆33Updated last week
- Active Learning for Machine Learning Potentials☆45Updated 5 months ago
- The release-only repository of the subsystem focused quantum chemistry code Serenity☆29Updated 4 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…☆69Updated this week
- Dynamic Radii Adjustment for COntinuum Solvation☆11Updated 8 months ago
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆49Updated 2 years ago
- Tutorials showcasing various capabilities of Libra☆20Updated 2 months ago
- Automated Generation of Machine Learning Models of Molecular Potential Energy Surfaces☆65Updated 2 months ago
- ☆36Updated 2 years ago
- Basic programs for generating Slater-Koster files for the DFTB-method☆25Updated 2 months ago
- Compiled binaries and sources of LAMMPS, redistributed by AdvanceSoft Corp.☆40Updated 4 months ago