ADBurnett

ADBurnett's Stars

• scanberg/viamd

  Visual Interactive Analysis of Molecular Dynamics

  Language:C++273116028

• CederGroupHub/chgnet

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

  Language:Python23765863

• Quantum-Accelerators/quacc

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

  Language:Python175541747

• janosh/pymatviz

  A toolkit for visualizations in materials informatics.

  Language:Python16075115

• lab-cosmo/chemiscope

  An interactive structure/property explorer for materials and molecules

  Language:TypeScript1321912632

• aoterodelaroza/critic2

  Analysis of quantum chemical interactions in molecules and solids.

  Language:Fortran98216535

• isayevlab/AIMNet2

  Language:Python8793023

• CederGroupHub/smol

  Statistical Mechanics on Lattices

  Language:Python6449414

• gabkrenzer/PhononFlow

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

  Language:Shell292010

• dmckwski/MSTM

  Multiple Sphere T Matrix code

  Language:Fortran278146

• ninarina12/phononDoS_tutorial

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

  Language:Jupyter Notebook27126

• YaleTHz/nelly

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

  Language:MATLAB262211

• WMD-group/PyTASER

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

  Language:Python2423274

• moltools/CineMol

  Direct-to-SVG small molecule drawer.

  Language:Python23333

• ACEsuit/mace-off

  MACE-OFF23 models

  Language:Shell21633

• FrederikLizakJohansen/DebyeCalculator

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

  Language:Jupyter Notebook212214

• susilehtola/fosschemistry

  Computational chemistry with free and open source software

  Language:Gnuplot16303

• JohnKendrick/PDielec

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

  Language:Python13445

• CCP-NC/castepconv

  CASTEPconv, a tool to automate convergence calculations with CASTEP

  Language:Python12203

• dodge-research-group/thztools

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

  Language:Python81171

• m-gallegos/NNAIMGUI

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

  Language:Python810

• CiuK1469/TransLoc

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

  6101

• NewMaterialsLab/hiPhive_wrapper_NML

  Language:Python5112

• amdgeo/turnitin_rubric_converter

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

  Language:TeX4111

• HyQD/absorption-spectrum

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

  Language:Jupyter Notebook4201

• m-gallegos/NNAIMQ

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

  Language:Python4202

• dotTHzTAG/CaTSper

  Cambridge Terahertz Spectrum Analyser (CaTSper)

  Language:MATLAB3141

• SSCHAcode/tdscha

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

  Language:Python2111

• StuartLW/THz

  THz processing

  Language:Python120

• ThomasGill13/DAQpymeasure

  Simple pymeasure program to interface with DAQmx

  Language:Python110