atomisticnet / aenetLinks
Atomic interaction potentials based on artificial neural networks
☆126Updated 3 weeks ago
Alternatives and similar repositories for aenet
Users that are interested in aenet are comparing it to the libraries listed below
Sorting:
- SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)☆48Updated 3 years ago
- ☆62Updated last year
- Machine Learning Interatomic Potential Predictions☆94Updated last year
- Software for generating machine-learning interatomic potentials for LAMMPS☆179Updated 3 months ago
- A Python library and command line interface for automated free energy calculations☆86Updated 3 weeks ago
- ☆112Updated 3 years ago
- Benchmark Suite for Machine Learning Interatomic Potentials for Materials☆109Updated 3 years ago
- ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.☆152Updated last year
- ☆101Updated last year
- pwtools is a Python package for pre- and postprocessing of atomistic calculations, mostly targeted to Quantum Espresso, CPMD, CP2K and LA…☆71Updated 7 months ago
- MPmorph is a collection of tools to run and analyze ab-initio molecular dynamics (AIMD) calculations run with VASP, and is currently unde…☆73Updated last year
- The program allows you to create regular structure supercell from cif file with partial occupancy and/or substitutions.☆103Updated last year
- Generating Deep Potential with Python☆71Updated this week
- ASE density-functional tight-binding calculator☆68Updated 11 months ago
- Examples demonstrating how to reproduce the results in the paper.☆70Updated last year
- Anharmonic Lattice Dynamics☆167Updated 2 weeks ago
- This add-on to pymatgen provides tools for analyzing diffusion in materials.☆133Updated last week
- This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.☆53Updated 7 years ago
- GRACE models and gracemaker (as implemented in TensorPotential package)☆80Updated last month
- A Python software package for saddle point optimization and minimization of atomic systems.☆126Updated 4 months ago
- Tool to read a logfile produced by LAMMPS into a pandas dataframe with a get_log("log.lammps")-function providing the log data.☆64Updated last week
- Statistical Mechanics on Lattices☆91Updated last week
- The Temperature Dependent Effective Potentials (TDEP) code☆96Updated this week
- ☆73Updated 4 years ago
- ☆113Updated last week
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆77Updated last week
- Code for automated fitting of machine learned interatomic potentials.☆133Updated last week
- A... M... L...☆53Updated 3 years ago
- Automatic generation of crystal structure descriptions.☆127Updated this week
- A code to estimate transport coefficients from the cepstral analysis of a (multi)variate current stationary time series -- [FKA "thermoce…☆44Updated 4 months ago