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:
- Modulated automation of cluster expansion based on atomate2 and Jobflow☆12Updated last week
- Tools for machine learnt interatomic potentials☆42Updated this week
- dataset augmentation for atomistic machine learning☆22Updated last month
- Adds Orb Model functionality to LAMMPS via Python wrapping☆15Updated 9 months ago
- A collection of files related to machine learning force fields☆23Updated 2 years ago
- Cross-platform Optimizer for ML Interatomic Potentials☆23Updated 4 months ago
- Tutorial files to work with ML for the charge density in molecules and solids☆12Updated 2 years ago
- Tracking citations of atomistic simulation engines☆26Updated 2 weeks ago
- A high-performance software package for training and evaluating machine-learned XC functionals using the CIDER framework☆17Updated last month
- Phonons from ML force fields☆23Updated 6 months ago
- ☆17Updated 9 months ago
- ☆20Updated 4 years ago
- Tutorial exercises for the OPTIMADE API☆17Updated 2 years 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
- ☆11Updated last year
- An interface between the Materials Project software suite and the Schrodinger Python API, designed to allow for high-throughput execution…☆13Updated last year
- Public repository for symmetry-adapted Gaussian Process Regression (SA-GPR)☆21Updated 11 months ago
- Code repo of Automated MUltiscale Simulation Environment (AMUSE) for multiscale modeling of heterogenous catalytic reactions☆22Updated last year
- materials science related animations☆13Updated last year
- Random symmetric initialization of crystals☆25Updated 8 years ago
- Quick tools for materials chemistry☆19Updated last year
- DFT dataset and machine learning models for high entropy alloys☆22Updated last year
- dftio is to assist machine learning communities to transcript DFT output into a format that is easy to read or used by machine learning m…☆13Updated 3 weeks ago
- Benchmarking foundation Machine Learning Potentials with Lattice Thermal Conductivity from Anharmonic Phonons☆16Updated last year
- SPINNER (Structure Prediction of Inorganic crystals using Neural Network potentials with Evolutionary and Random searches)☆15Updated last year
- Encoding chemistry to interpret crystallographic data☆27Updated last week
- A pymatgen addon for parsing Quantum ESPRESSO files☆28Updated last year
- ☆40Updated 3 weeks ago
- Official repository for the paper "Uncertainty-biased molecular dynamics for learning uniformly accurate interatomic potentials".☆21Updated last year
- ☆21Updated last year