tjz21 / DFT_PIB_Code
Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)
☆59Updated this week
Related projects ⓘ
Alternatives and complementary repositories for DFT_PIB_Code
- A Python software package for saddle point optimization and minimization of atomic systems.☆68Updated 3 weeks ago
- ☆43Updated 2 weeks ago
- Efficient And Fully Differentiable Extended Tight-Binding☆66Updated last week
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆49Updated 2 years ago
- MLP training for molecular systems☆39Updated this week
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆33Updated last week
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆51Updated 2 months ago
- Active Learning for Machine Learning Potentials☆45Updated 5 months ago
- code for single-ended and double-ended molecular GSM☆52Updated last year
- A... M... L...☆47Updated 2 years ago
- Generating Deep Potential with Python☆59Updated this week
- MBX is an energy and force calculator for data-driven many-body simulations.☆30Updated last month
- ☆25Updated last month
- 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
- python workflow toolkit☆35Updated last week
- Symmetry-Adapted Learning of Three-dimensional Electron Densities☆30Updated this week
- Collection of tutorials to use the MACE machine learning force field.☆39Updated last month
- JAX-ReaxFF: A Gradient Based Framework for Extremely Fast Optimization of Reactive Force Fields☆58Updated last month
- Code to compute Onsager transport coefficients from molecular dynamics simulations using mean-square displacements.☆19Updated 3 years ago
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆20Updated last year
- Python package to analyse the structural dynamics of perovskites☆33Updated 3 weeks ago
- Automated Generation of Machine Learning Models of Molecular Potential Energy Surfaces☆65Updated 2 months ago
- ☆36Updated 2 years ago
- Tight Binding Machine Learning Toolkit☆35Updated last week
- add the influence of external field to REANN model☆23Updated last month
- This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.☆46Updated 6 years ago
- PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+☆38Updated 5 months ago
- KIM-based Learning-Integrated Fitting Framework for interatomic potentials.☆34Updated last week
- Thermal and photochemical reaction path optimization and discovery☆55Updated 5 months ago
- A Python library and command line interface for automated free energy calculations☆70Updated last week