venkatkapil24 / Te-PIGS-spectroscopy-tutorialLinks
Calculation of vibrational spectra with quantum nuclear motion
☆12Updated last year
Alternatives and similar repositories for Te-PIGS-spectroscopy-tutorial
Users that are interested in Te-PIGS-spectroscopy-tutorial are comparing it to the libraries listed below
Sorting:
- Tools for machine learnt interatomic potentials☆42Updated this week
- Modulated automation of cluster expansion based on atomate2 and Jobflow☆12Updated last week
- Cross-platform Optimizer for ML Interatomic Potentials☆23Updated 5 months ago
- dataset augmentation for atomistic machine learning☆23Updated 2 months ago
- ☆11Updated last year
- Alchemical machine learning interatomic potentials☆33Updated last year
- Benchmarking foundation Machine Learning Potentials with Lattice Thermal Conductivity from Anharmonic Phonons☆16Updated last year
- Tracking citations of atomistic simulation engines☆27Updated 3 weeks ago
- Tutorial files to work with ML for the charge density in molecules and solids☆12Updated 2 years ago
- Quick tools for materials chemistry☆19Updated last year
- ☆41Updated last week
- Phonons from ML force fields☆23Updated 6 months ago
- This git repository will serve as a companion to a forthcoming chapter in "Quantum Chemistry in the Age of Machine Learning"☆14Updated last year
- A collection of files related to machine learning force fields☆22Updated 2 years ago
- Public repository for symmetry-adapted Gaussian Process Regression (SA-GPR)☆22Updated last year
- Official repository for the paper "Uncertainty-biased molecular dynamics for learning uniformly accurate interatomic potentials".☆21Updated last year
- Some tutorial-style examples for validating machine-learned interatomic potentials☆34Updated 2 years ago
- DFT dataset and machine learning models for high entropy alloys☆22Updated last year
- DensToolKit is a suite of programs for analyzing the molecular electron density (ρ) and several fields derived from it. DTK also include…☆19Updated 4 months ago
- Adds Orb Model functionality to LAMMPS via Python wrapping☆15Updated 10 months ago
- Tutorial exercises for the OPTIMADE API☆17Updated 2 years ago
- A high-performance software package for training and evaluating machine-learned XC functionals using the CIDER framework☆18Updated last month
- ☆21Updated 4 years ago
- An interface between the Materials Project software suite and the Schrodinger Python API, designed to allow for high-throughput execution…☆13Updated last year
- An ASE-friendly implementation of the amorphous-to-crystalline (a2c) workflow.☆18Updated 3 months ago
- Create atomistic structures with ASE, rdkit and packmol☆24Updated last week
- ☆22Updated last year
- A pymatgen addon for parsing Quantum ESPRESSO files☆30Updated last year
- Code repo of Automated MUltiscale Simulation Environment (AMUSE) for multiscale modeling of heterogenous catalytic reactions☆22Updated last year
- ☆17Updated 10 months ago