lavakyan / ase-bimetallLinks
Collection of ASE (Atomic Simulation Environment) Scripts for Bimetallic Nanoparticles
☆10Updated 3 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:
- ☆67Updated 2 years ago
- A... M... L...☆50Updated 3 years ago
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆69Updated this week
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆62Updated 11 months ago
- SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)☆49Updated 3 years ago
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆39Updated last week
- ☆44Updated 5 years ago
- This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.☆52Updated 7 years ago
- ☆108Updated 2 years ago
- PoreBlazer (v4.0) source code, examples, and geometric properties of porous materials calculated for the subset of 12,000 structures from…☆53Updated last year
- A Python library and command line interface for automated free energy calculations☆80Updated this week
- A lightweight python package for reading and writing VASP ML_AB files☆38Updated 4 months ago
- Python tools to handle CP2K output files☆39Updated last week
- Training code used to optimize reaxff force field (via LAMMPS)☆19Updated 8 years ago
- Generating Deep Potential with Python☆67Updated last week
- Examples demonstrating how to reproduce the results in the paper.☆57Updated 8 months ago
- A script to build reference datasets for training neural network potentials from given LAMMPS trajectories.☆40Updated last week
- LAMMPS tutorials for both beginners and advanced users: the article☆25Updated this week
- Compiled binaries and sources of LAMMPS, redistributed by AdvanceSoft Corp.☆53Updated 2 weeks ago
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆26Updated 2 years ago
- A Python software package for saddle point optimization and minimization of atomic systems.☆108Updated 9 months ago
- Tutorial: Crystallization of silicon using enhanced sampling simulations☆18Updated last year
- Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemis…☆99Updated last week
- ☆82Updated 3 weeks ago
- GRACE models and gracemaker (as implemented in TensorPotential package)☆61Updated 3 weeks ago
- The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of mole…☆73Updated last month
- ☆30Updated 2 years ago
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆28Updated 4 months ago
- Fully validating pure-python CP2K input file tools including preprocessing capabilities☆53Updated last week
- Advanced ASE Transition State Tools for ABACUS and Deep-Potential☆34Updated 4 months ago