ifilot / edp
Electron Density Plotter
☆36Updated 2 weeks ago
Alternatives and similar repositories for edp:
Users that are interested in edp are comparing it to the libraries listed below
- Python package to analyse the structural dynamics of perovskites☆40Updated 2 months ago
- Examples of using the Atomic Simulation Environment☆33Updated 9 years ago
- Tight Binding Machine Learning Toolkit☆35Updated 2 weeks ago
- Python library written in C++ for calculation of local atomic structural environment☆59Updated 5 months ago
- A fortran package and library for continuum embedding calculations in materials and molecules☆18Updated 7 months ago
- Python package to simulate differential absorption spectra of crystals from first principles☆25Updated last year
- Density Functional Theory in real space, for atoms, LDA and LSDA☆28Updated 11 months ago
- Ab-initio Interface Materials Simulation Project for Grain Boundaries (AIMSGB)☆59Updated 11 months ago
- Gauge-including magnetically induced currents.☆28Updated last year
- Calculate the required k-point density from the input geometry for periodic quantum chemistry calculations☆23Updated 2 years ago
- Python package for evaluating integrals of Gaussian type orbitals in electronic structure calculations☆27Updated 2 weeks ago
- Framework for Molecular Aggregate Excitation☆22Updated 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…☆37Updated last week
- updated constant potential plugin for LAMMPS☆38Updated 2 years ago
- Modeling and Crystallographic Utilities☆50Updated last year
- Tools related to X-ray absorption spectroscopy (XAS)☆18Updated 7 months ago
- a unified interface for molecular harmonic vibrational frequency calculations☆30Updated 6 months ago
- A collection of crystal structures from first-principles simulations☆28Updated 4 years ago
- Python scripts used for the paper "Tuning MXenes towards their Use in Photocatalytic Water Splitting", published in EEM.☆11Updated last year
- Lecture materials for: Ab initio methods in solid state physics.☆21Updated 2 months ago
- ase interface for Quantum Espresso☆21Updated 3 years ago
- Solution of Hartree-Fock equations within Pople's STO-3G basis set☆36Updated 5 years ago
- Tracking citations of atomistic simulation engines☆19Updated last week
- A program implementing the Hartree–Fock (also post-HF: MP2, CCSD(T), CIS and TDHF/RPA)/self-consistent field method (also DIIS) with Gaus…☆55Updated 6 months ago
- Tutorials showcasing various capabilities of Libra☆21Updated this week
- Crawford's Quantum Chemistry Exercises by Python approach☆29Updated 2 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…☆71Updated 3 weeks ago
- Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)☆66Updated 2 months ago
- ASE density-functional tight-binding calculator☆63Updated 3 weeks ago
- software package for tight-binding DFT calculations on ground and excited states of molecules☆9Updated 5 years ago