zadorlab / pynta
Pynta - an automated workflow for reaction path exploration on metallic surfaces
☆38Updated this week
Alternatives and similar repositories for pynta
Users that are interested in pynta are comparing it to the libraries listed below
Sorting:
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆28Updated 2 months ago
- ☆67Updated 2 years ago
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆26Updated last year
- A lightweight python package for reading and writing VASP ML_AB files☆36Updated 3 months ago
- This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.☆51Updated 6 years ago
- Tool for finding atomic environments in crystal structures☆21Updated last week
- Some tutorial-style examples for validating machine-learned interatomic potentials☆34Updated last year
- SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)☆47Updated 3 years ago
- Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)☆37Updated last week
- GRACE models and gracemaker (as implemented in TensorPotential package)☆57Updated last month
- A... M... L...☆48Updated 3 years ago
- Quick Uncertainty and Entropy via STructural Similarity☆42Updated 3 weeks ago
- Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemis…☆88Updated last week
- Active Learning for Machine Learning Potentials☆55Updated last year
- This Python script, get_VDOS.py, is designed to calculate the Vibrational Density of States (VDOS) from molecular dynamics trajectory fil…☆13Updated last year
- An algorithm to match crystal structures atom-to-atom☆52Updated 2 years ago
- ☆32Updated 4 months ago
- Dealing with slabs for first principles calculations of surfaces☆63Updated last year
- Object-oriented microkinetic modeling package using ASE☆21Updated 2 years ago
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆66Updated last month
- A PyMOL plugin for visualizing vibrations in molecules and solids☆42Updated 8 months ago
- Tutorial: Crystallization of silicon using enhanced sampling simulations☆18Updated 11 months ago
- updated constant potential plugin for LAMMPS☆39Updated 2 years ago
- A code to estimate transport coefficients from the cepstral analysis of a (multi)variate current stationary time series -- [FKA "thermoce…☆42Updated 5 months ago
- Compiled binaries and sources of LAMMPS, redistributed by AdvanceSoft Corp.☆53Updated 2 weeks ago
- On-the-fly calculation of Transport Properties☆25Updated last year
- Library for Bayesian error estimation functionals for use in density functional theory codes☆24Updated 2 years ago
- PoreBlazer (v4.0) source code, examples, and geometric properties of porous materials calculated for the subset of 12,000 structures from…☆52Updated last year
- Advanced ASE Transition State Tools for ABACUS and Deep-Potential☆30Updated 2 months ago
- Code to compute Onsager transport coefficients from molecular dynamics simulations using mean-square displacements.☆24Updated 3 years ago