similt

Pinned Repositories

AbinitTutorials
directory with the solutions for the abinit tutorials
Language:PostScript0 0 00
AICON2
AICON2: A program for calculating transport properties quickly and accurately (deformation potential)
Language:Python0 0 00
aml
A... M... L...
Language:Python00
amset
Electronic transport properties from first-principles calculations _ deformation potentail
Language:Python0 0 00
ase_tools
Tools to be used with the Atomic Simulation Environment (ASE). Currently, the main features are for VASP.
Language:Python0 0 00
atb2lammps
Convert files from the ATB repository to LAMMPS format
Language:Python0 0 00
AtomicContributions
Vizualisation of Atomic Contributions to Phonon Modes
Language:Python0 0 00
atomsk
Atomsk: A Tool For Manipulating And Converting Atomic Data Files -
Language:Fortran00

similt's Repositories

similt/AICON2
AICON2: A program for calculating transport properties quickly and accurately (deformation potential)
Language:Python0 0 00
similt/amset
Electronic transport properties from first-principles calculations _ deformation potentail
Language:Python0 0 00
similt/atb2lammps
Convert files from the ATB repository to LAMMPS format
Language:Python0 0 00
similt/CASTEP-ML-data
Accompanying data for manuscript: "Machine-learned acceleration for molecular dynamics in CASTEP"
similt/DynaPhoPy
Phonon anharmonicity analysis from molecular dynamics
Language:Python0 0
similt/espresso
Notes and tutorials on density functional theory calculations using Quantum Espresso.
Language:Gnuplot0 0
similt/fftool
Tool to build force field input files for molecular simulation.
Language:Python0 0
similt/foyer
A package for atom-typing as well as applying and disseminating forcefields
Language:Python0 0
similt/gromacs-tutorial1
Group for Applications and Services on Exascale Research Infrastructure (GASERI) website
similt/gromacs_with_packmol
A fast and simple Molecular Dynamics tutorial using GROMACS and PACKMOL.
similt/JAX-ReaxFF
JAX-ReaxFF: A Gradient Based Framework for Extremely Fast Optimization of Reactive Force Fields
similt/kgrid
Calculate the required k-point density from the input geometry for periodic quantum chemistry calculations
similt/KTTK
A Python tool to build initial guess from fragments
similt/lammps-input-gen
Language:Python1 0
similt/libra-code
Language:Roff0 0
similt/mof-adsorbate-initializer
Python code to initialize adsorbates on MOFs
Language:Python0 0
similt/molecularGSM
code for single-ended and double-ended molecular GSM
Language:C++0 0
similt/NEMO
Absorption, fluorescence and phosphorescence spectrum simulations. Intersystem crossing (ISC) rate calculations. Förster radius and singlet exciton diffusion length estimates. Interfaces with QChem.
Language:Python0 0
similt/ORCA-MESP
Language:Python
similt/Projected-Bands-in-Quantum-Espresso
Projected Electronic Bands in Quantum Espresso
similt/pyband
band plot using python matplotlib
similt/pyphotonics
Language:Python0 0
similt/QC_Tools
This small repository provides functionality for calculating the charge transfer integrals between two molecules.
Language:C++0 0
similt/RadonPy
RadonPy is a Python library to automate physical property calculations for polymer informatics.
similt/SCPC-Method
Self-consistent potential correction for charged periodic system
similt/thermo_pw
Thermo_pw is a driver of quantum-ESPRESSO routines for the automatic computation of ab-initio material properties.
Language:Fortran0 0
similt/vasp-best-practices
Lesson material for VASP best practices workshop
Language:Python0 0
similt/VaspVib2XSF
Visualize vibrational modes from VASP calculations
similt/wannier-tutorials
A repository hosting materials used during Wannier-related tutorials and schools
Language:Jupyter Notebook0 0
similt/xyzalign
Align atomic coordinates in xyz files. Align one or more atoms to x-, y- and z-axes. Set origin to a selected atom or a centroid of selected atoms. Rotate atomic coordinates about arbitrary angles. Translate atomic coordinates.