mcaroba / turbogapLinks
The TurboGAP code
☆18Updated 2 months ago
Alternatives and similar repositories for turbogap
Users that are interested in turbogap are comparing it to the libraries listed below
Sorting:
- Parallel Lammps Python interface - control a mpi4py parallel LAMMPS instance from a serial python process or a Jupyter notebook☆33Updated this week
- A package for density functional approximation using machine learning.☆26Updated 4 years ago
- This repository contains detailed instructions, input files and data analysis Jupyter notebooks for performing free energy calculations …☆19Updated 4 years ago
- Tracking citations of atomistic simulation engines☆23Updated this week
- ☆18Updated 6 years ago
- python code to calculate inelastic-neutron-scattering dynamic structure factor, S(Q,w), from molecular dynamics trajectories using parall…☆19Updated last week
- A code to estimate transport coefficients from the cepstral analysis of a (multi)variate current stationary time series -- [FKA "thermoce…☆42Updated 8 months ago
- Repository for UCSD NANO 266 Quantum Mechanical Modelling of Materials☆22Updated 9 months ago
- Lecture materials for: Ab initio methods in solid state physics.☆22Updated 8 months ago
- Lava is a general-purpose calculator that provides a python interface to enable one-click calculation of the many common properties with …☆16Updated 3 years ago
- Minimum-strain symmetrization of Bravais lattices☆18Updated 5 years ago
- A Basic Symmetry Module (Python)☆17Updated 4 months ago
- Tight Binding Machine Learning Toolkit☆43Updated last week
- Resources for teaching quantum chemistry courses in Bonn☆41Updated last month
- a unified interface for molecular harmonic vibrational frequency calculations☆31Updated last month
- 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 7 years ago
- Quick tools for materials chemistry☆18Updated last year
- Active learning workflow developed as a part of the upcoming article "Machine Learning Inter-Atomic Potentials Generation Driven by Activ…☆28Updated 3 years ago
- Public repository for symmetry-adapted Gaussian Process Regression (SA-GPR)☆20Updated 6 months ago
- Tools related to X-ray absorption spectroscopy (XAS)☆19Updated last year
- A python script to plot an energy level diagram from an input file.☆29Updated 4 years ago
- Quick Uncertainty and Entropy via STructural Similarity☆47Updated 2 months ago
- Notes on Electronic Structure Theory (CHEM532)☆25Updated 6 months ago
- MAISE Module for Ab Initio Structure Evolution (MAISE)☆34Updated last month
- ☆18Updated 4 years ago
- MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics☆21Updated 2 years ago
- high dimensional neural network potential☆22Updated 2 years ago
- LAMMPS tutorials for both beginners and advanced users: the article☆27Updated 2 weeks ago
- Public releases of the NeuralIL differentiable neural-network force field☆13Updated 11 months ago
- Calculate the required k-point density from the input geometry for periodic quantum chemistry calculations☆23Updated 2 years ago