venkatkapil24 / Te-PIGS-spectroscopy-tutorialView external linksLinks
Calculation of vibrational spectra with quantum nuclear motion
☆12Sep 18, 2024Updated 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:
- Data Science for Materials - Collection of Open Educational Resources☆16Jun 18, 2025Updated 7 months ago
- A high-performance software package for training and evaluating machine-learned XC functionals using the CIDER framework☆18Dec 14, 2025Updated last month
- Collection of tutorials to use the MACE machine learning force field.☆52Jan 22, 2026Updated 3 weeks ago
- Quick tools for materials chemistry☆19May 29, 2024Updated last year
- Public repository for symmetry-adapted Gaussian Process Regression (SA-GPR)☆22Feb 3, 2025Updated last year
- Particle-mesh based calculations of long-range interactions in PyTorch☆70Jan 29, 2026Updated 2 weeks ago
- ☆14Jul 13, 2025Updated 7 months ago
- Tutorial files to work with ML for the charge density in molecules and solids☆12Feb 22, 2023Updated 2 years ago
- A pymatgen addon for parsing Quantum ESPRESSO files☆30Nov 30, 2024Updated last year
- Modulated automation of cluster expansion based on atomate2 and Jobflow☆12Feb 2, 2026Updated last week
- 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…☆14Dec 18, 2025Updated last month
- Python parser for generating descriptive graphs from Natural Bond Orbital data ready for use in Graph Neural Networks.☆12Apr 27, 2025Updated 9 months ago
- ☆15Nov 29, 2023Updated 2 years ago
- This repository contains neccessary code to train AnisoNet, an equivariant graph neural network for predicting dielectric tensors of crys…☆13Aug 26, 2025Updated 5 months ago
- ☆11Sep 16, 2024Updated last year
- ☆10Sep 26, 2025Updated 4 months ago
- Computing representations for atomistic machine learning☆76Feb 4, 2026Updated last week
- Molecular Crystal Representation from Transformer☆15Dec 19, 2024Updated last year
- Equitrain: A Unified Framework for Training and Fine-tuning Machine Learning Interatomic Potentials☆11Jan 28, 2026Updated 2 weeks ago
- An ASE-friendly implementation of the amorphous-to-crystalline (a2c) workflow.☆18Oct 19, 2025Updated 3 months ago
- Python Package to Calculate IR Intensities from the Dipole Approximation with Phonopy and VASP☆29Aug 6, 2021Updated 4 years ago
- ☆42Jan 27, 2026Updated 2 weeks ago
- An interface between the Materials Project software suite and the Schrodinger Python API, designed to allow for high-throughput execution…☆13Apr 8, 2024Updated last year
- A Python library for reading and writing Wannier90 files☆17May 30, 2024Updated last year
- Generate isosurface from density data☆14May 11, 2025Updated 9 months ago
- A quick tutorial for modern materials science, should the reader be not familiar with it and just wishing to crack the data☆16Aug 24, 2025Updated 5 months ago
- Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…☆96Jan 28, 2026Updated 2 weeks ago
- py-sc-fermi is a materials modelling code for calculating self-consistent Fermi energies and defect concentrations under thermodynamic eq…☆30Jan 12, 2026Updated last month
- CrysText: A Generative AI Approach for Text-Conditioned Crystal Structure Generation using LLM☆14Nov 3, 2025Updated 3 months ago
- Local Environment-based Atomic Features☆13Dec 19, 2024Updated last year
- ☆118Updated this week
- Wannier-orbital Basis Suite Towards Electronic-Structure Reconstruction☆15Sep 5, 2023Updated 2 years ago
- DFT dataset and machine learning models for high entropy alloys☆22Apr 19, 2024Updated last year
- ☆17Mar 24, 2025Updated 10 months ago
- Equivariant machine learning model for predicting self-consistent Hubbard parameters☆18Mar 30, 2025Updated 10 months ago
- This git repository will serve as a companion to a forthcoming chapter in "Quantum Chemistry in the Age of Machine Learning"☆14Jul 22, 2024Updated last year
- Collective atomic modulation analysis with irreducible space-group representation☆18Updated this week
- Electron Density Plotter☆40Feb 6, 2025Updated last year
- Code for automated fitting of machine learned interatomic potentials.☆137Feb 3, 2026Updated last week