atomisticnet / aenetLinks
Atomic interaction potentials based on artificial neural networks
☆119Updated last week
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)☆49Updated 3 years ago
- ☆110Updated 2 years ago
- Benchmark Suite for Machine Learning Interatomic Potentials for Materials☆108Updated 3 years ago
- ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.☆149Updated last year
- ☆61Updated 8 months ago
- Software for generating machine-learning interatomic potentials for LAMMPS☆173Updated 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 3 months ago
- A Python software package for saddle point optimization and minimization of atomic systems.☆111Updated 10 months ago
- Machine Learning Interatomic Potential Predictions☆91Updated last year
- pwtools is a Python package for pre- and postprocessing of atomistic calculations, mostly targeted to Quantum Espresso, CPMD, CP2K and LA…☆70Updated 3 months ago
- A Python library and command line interface for automated free energy calculations☆82Updated 3 weeks ago
- This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.☆53Updated 7 years ago
- ☆29Updated 7 months ago
- ASE density-functional tight-binding calculator☆67Updated 7 months ago
- A... M... L...☆50Updated 3 years ago
- Python package to analyse electron density & electrostatic potential grids☆87Updated last year
- ☆90Updated 9 months ago
- Analysis of quantum chemical interactions in molecules and solids.☆110Updated last week
- Python library written in C++ for calculation of local atomic structural environment☆64Updated 11 months ago
- The program allows you to create regular structure supercell from cif file with partial occupancy and/or substitutions.☆102Updated last year
- Automated Generation of Machine Learning Models of Molecular Potential Energy Surfaces☆73Updated last month
- ☆43Updated 4 months ago
- MBX is an energy and force calculator for data-driven many-body simulations.☆41Updated last month
- ☆67Updated 2 years ago
- Constant potential method in LAMMPS☆51Updated 2 years ago
- PROPhet is a code to integrate machine learning techniques with first-principles quantum chemistry approaches☆65Updated 7 years ago
- A code to estimate transport coefficients from the cepstral analysis of a (multi)variate current stationary time series -- [FKA "thermoce…☆42Updated 7 months ago
- Python Cp2k interface☆97Updated 3 years ago
- ☆70Updated 4 years ago
- Tutorials on CP2K calculations☆54Updated 3 years ago