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snapdrop

A Progressive Web App for local file sharing

Language:JavaScriptGPL-3.017503 188 476

holoiso

SteamOS 3 (Holo) archiso configuration

Language:ShellNOASSERTION5224 95 831

LenovoLegionToolkit

Lightweight Lenovo Vantage and Hotkeys replacement for Lenovo Legion laptops.

Language:C#GPL-3.04368 23 765

Hackintosh

国光的黑苹果安装教程：手把手教你配置 OpenCore

Language:HTMLApache-2.0835 10 7

RMG-Py

Python version of the amazing Reaction Mechanism Generator (RMG).

Language:PythonNOASSERTION372 49 1187

BIMT

Brain-Inspired Modular Training (BIMT), a method for making neural networks more modular and interpretable.

Language:Jupyter Notebook148 60

VASPsol

Solvation model for the plane wave DFT code VASP.

Language:FortranNOASSERTION124 20 53

TenCirChem

Quantum computational chemistry based on TensorCircuit

Language:PythonNOASSERTION5800

VaspGibbs

A simple way to calculate Gibbs free energy from Vasp calculations

Language:Python46 2 2

SIMPLE-NN_v2

Language:C++GPL-3.03700

surfaxe

Dealing with slabs for first principles calculations of surfaces

Language:Jupyter NotebookMIT36 4 13

RXMD

RXMD : Linear-Scaling Parallel Reactive Molecular Dynamics Simulation Engine

Language:FortranGPL-3.022 18 42

optados

Official Repository of the Optados code

Language:Fortran20 4 34

AMP2

Language:Python19 3 1

ddX

Fast continuum solvation based on domain decomposition

Language:FortranLGPL-3.017 6 50

QXMD

QXMD: Non-adiabatic Quantum Molecular Dynamics Simulation Engine

Language:FortranGPL-3.010 10 1

dft-efe

Real-space DFT calculations using Enriched Finite Elements(EFE)

Language:C++LGPL-3.09 4 2

Elk_interface-TRIQS

Language:FortranGPL-3.0800

qfitlib

QFITLIB: A library to do multipole fitting in quantum chemistry codes

Language:FortranBSD-2-Clause6 5 1

openLOWDIN

Electronic Structure Package with the NEO/APMO implementation

Language:FortranGPL-3.06 4 34

ARUPS_from_VASP

Fortran code which simulates angle-resolved ultra-violet photoemission spectroscopy (ARUPS) intensity maps based on initial states from a VASP calculation (WAVECAR-file).

Language:FortranGPL-3.0600

MultiState

An interface program of approximate spin-orbit coupling for spin-forbidden reactions involving multiple spin states.

Language:FortranMIT6 10

openmx

Notes and tutorials on density functional theory calculation using OpenMX.

Language:Jupyter Notebook5 10

bse49

Benchmark and reference set for bond separation energies.

4 30

pyvpt2

Python module for VPT2 calculations using Psi4.

Language:PythonBSD-3-Clause4 4 1

MOPDOS_from_VASP

Fortran code which computes the molecular orbital projected density of states (MOPDOS) based on VASP calculations (WAVECAR-files) for the full system and a molecule.

Language:FortranGPL-3.0300

spinforce

A spin force calculator using the DFT code SPHInX

Language:Python200

LearnQE

Learn Quantum Espresso

Language:q2 10

Phosphorus-ML-Project

Analysis of X-ray spectra of phosphorus compounds.

Language:Jupyter Notebook200

CrCl2KaXES_Example

Example scripts for calculating the Kalpha XES or CrCl2 using FPLO and Quanty

100