PabloPiaggi / Crystallization-of-Silicon

Related projects ⓘ

Alternatives and complementary repositories for Crystallization-of-Silicon

• PabloPiaggi / EnvironmentFinder
  Tool for finding atomic environments in crystal structures
  ☆21Updated 4 months ago
• LePingKYXK / Velocity-ACF
  Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).
  ☆20Updated last year
• zadorlab / pynta
  Pynta - an automated workflow for reaction path exploration on metallic surfaces
  ☆34Updated this week
• ajmedford / catmap
  Catalyst Micro-kinetic Analysis Package for automated creation of micro-kinetic models used in catalyst screening
  ☆13Updated 9 years ago
• dev-zero / cp2k-tools
  DEPRECATED: Simple python scripts to somehow mangle CP2K output and generate some input
  ☆25Updated 5 years ago
• aiidaplugins / aiida-lammps
  LAMMPS plugin for AiiDA
  ☆25Updated this week
• lyg-ucl / md2d
  MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics
  ☆21Updated last year
• icomse / DFT_summer_2022
  Repository for 2022 Summer DFT for Catalysis i-CoMSE workshop
  ☆13Updated last year
• r2stanton / pyrovskite
  A software package for the high throughput construction, analysis, and featurization of two- and three-dimensional perovskite systems.
  ☆23Updated 2 months ago
• ulissigroup / vasp-interactive
  ☆62Updated last year
• freitas-rodrigo / FreeEnergyLAMMPS
  Examples demonstrating how to reproduce the results in the paper.
  ☆49Updated 2 weeks ago
• MDIL-SNU / SIMPLE-NN
  SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)
  ☆47Updated 2 years ago
• utf / pymlff
  A lightweight python package for reading and writing VASP ML_AB files
  ☆32Updated 10 months ago
• tyst3273 / pynamic-structure-factor
  python code to calculate inelastic-neutron-scattering dynamic structure factor, S(Q,w), from molecular dynamics trajectories using parall…
  ☆16Updated last month
• winterPack / ReaxFF-Optimization
  Training code used to optimize reaxff force field (via LAMMPS)
  ☆18Updated 7 years ago
• MarsalekGroup / aml
  A... M... L...
  ☆47Updated 2 years ago
• dgehringer / sqsgenerator
  A command line tool written in Python/C++ for finding optimized SQS structures
  ☆41Updated this week
• dskoda / quests
  Quick Uncertainty and Entropy via STructural Similarity
  ☆30Updated 2 months ago
• autoatml / autoplex
  Code for automated fitting of machine learned interatomic potentials.
  ☆47Updated this week
• hello-arun / tutorials
  Tutorials of codes such as VASP, Quantum Espresso and Lammps
  ☆12Updated 3 weeks ago
• jrschmidt2 / periodic-NBO
  ☆36Updated 5 years ago
• jag1g13 / pdb2lmp
  Convert PDB files to LAMMPS data and force field files.
  ☆18Updated 7 years ago
• omoultosEthTuDelft / OCTP
  On-the-fly calculation of Transport Properties
  ☆22Updated last year
• QijingZheng / VaspVib2XSF
  Visualize vibrational modes from VASP calculations
  ☆37Updated 2 years ago
• MorrowChem / how-to-validate-potentials
  Some tutorial-style examples for validating machine-learned interatomic potentials
  ☆28Updated 11 months ago
• EfremBraun / calc-ir-spectra-from-lammps
  This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.
  ☆47Updated 6 years ago
• materialsproject / pymatgen-analysis-defects
  Defect analysis modules for pymatgen
  ☆42Updated this week
• CSIprinceton / workshop-july-2022
  Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022
  ☆50Updated 2 years ago
• SMTG-Bham / surfaxe
  Dealing with slabs for first principles calculations of surfaces
  ☆55Updated last year
• bjmorgan / kinisi
  A Python package for estimating diffusion properties from molecular dynamics simulations.
  ☆57Updated this week