mcaroba / turbogapLinks
The TurboGAP code
☆21Updated 2 months ago
Alternatives and similar repositories for turbogap
Users that are interested in turbogap are comparing it to the libraries listed below
Sorting:
- 2017-09-26 Linux source.☆20Updated 3 years ago
- Tight Binding Machine Learning Toolkit☆44Updated 2 weeks ago
- Parallel Lammps Python interface - control a mpi4py parallel LAMMPS instance from a serial python process or a Jupyter notebook - based o…☆35Updated this week
- python code to calculate inelastic-neutron-scattering dynamic structure factor, S(Q,w), from molecular dynamics trajectories using parall…☆19Updated 4 months ago
- Tracking citations of atomistic simulation engines☆26Updated last week
- AiiDA tutorials web site☆24Updated 2 months ago
- Public releases of the NeuralIL differentiable neural-network force field☆14Updated last year
- A package for density functional approximation using machine learning.☆27Updated 5 years ago
- Python library written in C++ for calculation of local atomic structural environment☆69Updated last year
- Active learning workflow developed as a part of the upcoming article "Machine Learning Inter-Atomic Potentials Generation Driven by Activ…☆28Updated 4 years ago
- This repository contains detailed instructions, input files and data analysis Jupyter notebooks for performing free energy calculations …☆29Updated 5 years ago
- a unified interface for molecular harmonic vibrational frequency calculations☆33Updated 4 months ago
- A code to estimate transport coefficients from the cepstral analysis of a (multi)variate current stationary time series -- [FKA "thermoce…☆43Updated 3 months ago
- ☆44Updated 2 months ago
- Train, fine-tune, and manipulate machine learning models for atomistic systems☆50Updated this week
- Atomistic Manipulation Toolkit☆36Updated 3 months ago
- Data files which may be used to test examples accompanying the book "Computer Simulation of Liquids" by Michael P. Allen and Dominic J. T…☆15Updated 8 years ago
- New version of dft-book for Quantum Espresso☆47Updated 5 years ago
- Lecture materials for: Ab initio methods in solid state physics.☆25Updated last year
- Resources for teaching quantum chemistry courses in Bonn☆42Updated 4 months ago
- Introductory course on the Vienna Ab Initio Simulation Package (VASP) given by Dr. Federico Dattila at the Institute of Chemical Research…☆30Updated 3 years ago
- Minimum-strain symmetrization of Bravais lattices☆18Updated 5 years ago
- high dimensional neural network potential☆22Updated 3 years ago
- Set of Kohn-Sham DFT inputs (CASTEP format) for which the SCF iterations are difficult to converge☆13Updated 6 years ago
- ☆31Updated 2 weeks ago
- Public repository for symmetry-adapted Gaussian Process Regression (SA-GPR)☆21Updated 10 months ago
- A Set of Tutorials for the LAMMPS Simulation Package☆37Updated 2 months ago
- Lava is a general-purpose calculator that provides a python interface to enable one-click calculation of the many common properties with …☆17Updated 3 years ago
- Generating k-point grids with the best folding ratio or fewest irreducible k-points for a given density☆40Updated last year
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆76Updated this week