pyscf / dftd3Links
DFT-D3 interface
☆12Updated 2 years ago
Alternatives and similar repositories for dftd3
Users that are interested in dftd3 are comparing it to the libraries listed below
Sorting:
- SPMS table of pseudopotentials☆21Updated 3 years ago
- Generate isosurface from density data☆14Updated 8 months ago
- Set of codes to extract force constants from force-displacements data, calculate phonon dispersion (FOCEX) and thermal transport properti…☆19Updated 2 months ago
- DMRG and DMRGSCF☆15Updated last year
- The Cornell-Holland Ab-initio Materials Package (CHAMP) is a quantum Monte Carlo suite of programs for electronic structure calculations …☆20Updated last week
- Point symmetry analysis tool for theoretical chemistry objects☆21Updated 2 months ago
- n2v: Density-to-potential Inversion Suite☆24Updated 3 years ago
- Tutorial files for alamode☆13Updated last year
- A general parser for VASP☆15Updated last week
- Wannier-orbital Basis Suite Towards Electronic-Structure Reconstruction☆15Updated 2 years ago
- Python library for computing electron-phonon renormalizations from finite displacements☆11Updated last year
- Embedding module for VASP and tools for its use.☆10Updated 11 months ago
- ☆21Updated last year
- pyscf-forge is a staging ground for code that may be suitable for pyscf-core☆43Updated 2 weeks ago
- Collective atomic modulation analysis with irreducible space-group representation☆18Updated this week
- interacting Dynamic Electrons Approach☆28Updated 2 months ago
- Natural-orbital Functional based on PySCF☆10Updated last year
- Pythonic electronic structure theory.☆23Updated last week
- Tracking citations of atomistic simulation engines☆27Updated this week
- WEST code☆31Updated 6 months ago
- A variational 2-RDM-driven CASSCF plugin to Psi4☆11Updated 4 years ago
- SOC integrals generator with atomic mean field approximation☆10Updated 6 months ago
- SLABCC: Total energy correction code for charged periodic slab models. Project is currently maintained at https://codeberg.org/meisam/sla…☆17Updated last year
- Set of Kohn-Sham DFT inputs (CASTEP format) for which the SCF iterations are difficult to converge☆13Updated 6 years ago
- A collection of codes to compute dynamics and response quantities from Wannier90 output☆15Updated 3 months ago
- Personal collection of scripts to handle FHI-aims calculations.☆11Updated last year
- Main repository for the CP-PAW code☆11Updated 3 months ago
- QXMD: Non-adiabatic Quantum Molecular Dynamics Simulation Engine☆14Updated last year
- VASP - Localized Orbital Locator + Electron Localizability Indicator☆18Updated 3 years ago
- Semiemperical quasiharmonic thermal elasticity☆20Updated last month