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 4 months ago
- Point symmetry analysis tool for theoretical chemistry objects☆21Updated 2 weeks ago
- DFT-D3 interface☆12Updated 2 years ago
- Semiemperical quasiharmonic thermal elasticity☆20Updated last year
- SPMS table of pseudopotentials☆19Updated 2 years ago
- Embedding module for VASP and tools for its use.☆10Updated 8 months ago
- Generate isosurface from density data☆14Updated 5 months ago
- Main repository for the CP-PAW code☆11Updated 3 weeks ago
- DMRG and DMRGSCF☆13Updated last year
- Natural-orbital Functional based on PySCF☆10Updated last year
- An open-source library for reduced-density matrix-based analysis and computation☆20Updated 2 years ago
- MOHA: MOlecular HAmiltonian☆15Updated 2 years ago
- Density matrix embedding theory for periodic systems☆18Updated 3 years ago
- Set of codes to extract force constants from force-displacements data, calculate phonon dispersion (FOCEX) and thermal transport properti…☆18Updated 3 months ago
- The Cornell-Holland Ab-initio Materials Package (CHAMP) is a quantum Monte Carlo suite of programs for electronic structure calculations …☆20Updated 2 weeks ago
- Stack of codes for dedicated pre- and post-processing tasks for Quantum Machine Learning (QML)☆18Updated this week
- QXMD: Non-adiabatic Quantum Molecular Dynamics Simulation Engine☆14Updated last year
- Tutorial files for alamode☆13Updated last year
- Python library for computing electron-phonon renormalizations from finite displacements☆11Updated 9 months 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…☆18Updated 6 years ago
- Molecular integrals over Gaussian basis functions using sympy.☆15Updated 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
- Projectively-optimized geminal and "fancyCI" wavefunctions☆17Updated 3 years ago
- A step-by-step tutorial to code the McMurchie-Davidson scheme to compute molecular integrals☆10Updated 4 years ago
- Coupled Cluster for solids. Mirror of https://gitlab.cc4s.org/cc4s/cc4s☆21Updated last year
- Draft for my book about implementing density functional theory☆20Updated 6 months ago
- FLOSIC code is used for performing self-interaction corrected (SIC) density functional approximation calculations. Fermi Löwdin orbital i…☆17Updated last month
- SeQuant: second quantization toolkit☆16Updated 2 years ago
- n2v: Density-to-potential Inversion Suite☆23Updated 3 years ago
- Dyson equation solvers for Green's function methods☆10Updated last week