Beast code in Giters

ADBurnett's starred repositories

viamd

Visual Interactive Analysis of Molecular Dynamics

Language:C++MIT273 11 60

chgnet

Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov

Language:PythonNOASSERTION237 6 58

quacc

quacc is a flexible platform for computational materials science and quantum chemistry that is built for the big data era.

Language:PythonBSD-3-Clause175 5 417

pymatviz

A toolkit for visualizations in materials informatics.

Language:PythonMIT160 7 51

chemiscope

An interactive structure/property explorer for materials and molecules

Language:TypeScriptBSD-3-Clause132 19 126

critic2

Analysis of quantum chemical interactions in molecules and solids.

Language:FortranNOASSERTION98 21 65

AIMNet2

Language:PythonMIT87 9 30

smol

Statistical Mechanics on Lattices

Language:PythonNOASSERTION64 4 94

PhononFlow

A collection of tips, scripts, tools, and files to enable a better workflow for phonon calculations using VASP and phonopy.

Language:Shell29 20

MSTM

Multiple Sphere T Matrix code

Language:FortranMIT27 8 14

phononDoS_tutorial

Code repository for a tutorial based on the "Direct prediction of phonon density of states with Euclidean neural networks"

Language:Jupyter NotebookMIT27 1 2

nelly

Nelly is a package for extracing refractice indices and conductivities from time-domain terahertz spectroscopy data

Language:MATLAB26 2 2

PyTASER

Python package to simulate differential absorption spectra of crystals from first principles

Language:PythonMIT24 23 27

CineMol

Direct-to-SVG small molecule drawer.

Language:PythonMIT23 3 3

mace-off

MACE-OFF23 models

Language:ShellNOASSERTION21 6 3

DebyeCalculator

A vectorised implementation of the Debye Scattering Equation on CPU and GPU

Language:Jupyter NotebookApache-2.021 2 21

fosschemistry

Computational chemistry with free and open source software

Language:Gnuplot16 30

PDielec

PDielec is a Python package for post-processing solid state QM and MM calculations of Infrared Spectra

Language:PythonMIT13 4 4

castepconv

CASTEPconv, a tool to automate convergence calculations with CASTEP

Language:PythonGPL-3.012 20

NNAIMGUI

This repository gathers the NNAIMGUI code along with some instructions and readme files.

Language:PythonNOASSERTION8 10

thztools

Tools for terahertz time-domain spectroscopy (THz-TDS)

Language:PythonMIT7 1 14

TransLoc

codes accompanying the paper "Practical computation of the charge mobility in molecular semiconductors using transient localization theory"

6 10

hiPhive_wrapper_NML

Language:Python5 1 1

turnitin_rubric_converter

A tool for converting TurnItIn rubrics in excel or csv format for inclusion in teaching materials and suchlike

Language:TeXGPL-3.04 1 1

absorption-spectrum

Producing absorption spectra using electric-dipole moment data from real-time time-dependent electronic structrure calculations.

Language:Jupyter NotebookMIT4 20

NNAIMQ

This repository gathers the NNAIMQ code along with some instructions and readme files.

Language:PythonNOASSERTION4 20

CaTSper

Cambridge Terahertz Spectrum Analyser (CaTSper)

Language:MATLABMIT3 1 2

tdscha

The python implementation of the Stochastic Self-Consistent Harmonic Approximation (SSCHA).

Language:Python2 1 1

THz

THz processing

Language:PythonGPL-3.01 20

DAQpymeasure

Simple pymeasure program to interface with DAQmx

Language:Python1 10