lavakyan / ase-bimetallLinks
Collection of ASE (Atomic Simulation Environment) Scripts for Bimetallic Nanoparticles
☆11Updated 4 years ago
Alternatives and similar repositories for ase-bimetall
Users that are interested in ase-bimetall are comparing it to the libraries listed below
Sorting:
- ☆72Updated 2 years ago
- ☆111Updated 3 years ago
- SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)☆48Updated 3 years ago
- Python tools to handle CP2K output files☆45Updated this week
- Examples of using the Atomic Simulation Environment☆39Updated 9 years ago
- A Python software package for saddle point optimization and minimization of atomic systems.☆121Updated 2 months ago
- A... M... L...☆53Updated 3 years ago
- A Python library and command line interface for automated free energy calculations☆86Updated this week
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆28Updated 2 years ago
- Dealing with slabs for first principles calculations of surfaces☆65Updated 2 years ago
- ☆100Updated last year
- Fully validating pure-python CP2K input file tools including preprocessing capabilities☆55Updated last week
- Ab-initio Interface Materials Simulation Project for Grain Boundaries (AIMSGB)☆67Updated last year
- Code for automated fitting of machine learned interatomic potentials.☆133Updated last week
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆76Updated this week
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆71Updated last year
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆40Updated last month
- Python package to analyse electron density & electrostatic potential grids☆88Updated last year
- A lightweight python package for reading and writing VASP ML_AB files☆42Updated 9 months ago
- This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.☆53Updated 7 years ago
- Training code used to optimize reaxff force field (via LAMMPS)☆19Updated 8 years ago
- Online resource for a practical course in machine learning for materials research at Imperial College London (MATE70026)☆97Updated last month
- Deep Modeling for Molecular Simulation 2023, four-day in-person workshop, July 11-14, 2023☆21Updated 2 years ago
- Collection of 'compound scripts' for use with the ORCA quantum chemistry software☆95Updated last month
- PoreBlazer (v4.0) source code, examples, and geometric properties of porous materials calculated for the subset of 12,000 structures from…☆53Updated last year
- ☆62Updated last year
- A python library for calculating materials properties from the PES☆127Updated this week
- Generating Deep Potential with Python☆70Updated last week
- ☆108Updated last week
- Atomic interaction potentials based on artificial neural networks☆126Updated last month