romankempt / aimstoolsLinks
Personal collection of scripts to handle FHI-aims calculations.
☆11Updated last year
Alternatives and similar repositories for aimstools
Users that are interested in aimstools are comparing it to the libraries listed below
Sorting:
- ☆14Updated 5 months ago
- SPMS table of pseudopotentials☆19Updated 2 years ago
- Embedding module for VASP and tools for its use.☆10Updated 9 months ago
- Point symmetry analysis tool for theoretical chemistry objects☆21Updated this week
- Semiemperical quasiharmonic thermal elasticity☆20Updated 3 weeks ago
- Stack of codes for dedicated pre- and post-processing tasks for Quantum Machine Learning (QML)☆18Updated this week
- DFT-D3 interface☆12Updated 2 years ago
- Natural-orbital Functional based on PySCF☆10Updated last year
- DMRG and DMRGSCF☆14Updated last year
- An open-source library for reduced-density matrix-based analysis and computation☆20Updated 2 years ago
- CPLAP is a program designed to determine the thermodynamical stability of a material, and, if it is stable, to determine the ranges of th…☆19Updated last month
- MOHA: MOlecular HAmiltonian☆15Updated 2 years ago
- The Cornell-Holland Ab-initio Materials Package (CHAMP) is a quantum Monte Carlo suite of programs for electronic structure calculations …☆20Updated this week
- GMTKN test sets in python☆11Updated 3 years ago
- Generate isosurface from density data☆14Updated 6 months ago
- Main repository for the CP-PAW code☆11Updated last month
- QXMD: Non-adiabatic Quantum Molecular Dynamics Simulation Engine☆14Updated last year
- Density matrix embedding theory for periodic systems☆18Updated 4 years ago
- Utility to construct and operate on Hamiltonians from the Projections of DFT wave functions on Atomic Orbital bases (PAO)☆24Updated last year
- A general parser for VASP☆15Updated last week
- Dyson equation solvers for Green's function methods☆11Updated last week
- gammcor code☆11Updated 2 months ago
- Cornell-Holland Ab-initio Materials Package☆17Updated last year
- PyDEF 2.0 is a scientific program. It is a post-treatment software for ab-initio calculations performed with the Vienna Ab-Initio Simulat…☆16Updated 6 years ago
- Draft for my book about implementing density functional theory☆20Updated 8 months ago
- Massively parallel software for quantum chemistry calculations☆18Updated 3 years ago
- A collection of codes to compute dynamics and response quantities from Wannier90 output☆14Updated last month
- Quantum-electrodynamical Time-dependent Density Functional Theory Within Gaussian Atomic Basis☆14Updated 6 months ago
- PyHEOM: Python 3 library to simulate open quantum dynamics based on HEOM theory☆16Updated 2 years ago
- Pythonic electronic structure theory.☆21Updated last week