venkatkapil24 / Te-PIGS-spectroscopy-tutorialLinks
Calculation of vibrational spectra with quantum nuclear motion
☆11Updated 8 months ago
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:
- A collection of files related to machine learning force fields☆21Updated last year
- ☆11Updated last year
- A collection of simulation recipes for the atomic-scale modeling of materials and molecules☆23Updated this week
- Calculate the required k-point density from the input geometry for periodic quantum chemistry calculations☆23Updated 2 years ago
- ☆26Updated last week
- ☆21Updated this week
- Tracking citations of atomistic simulation engines☆21Updated 2 weeks ago
- 2017-09-26 Linux source.☆13Updated 3 years ago
- Training and evaluating machine learning models for atomistic systems.☆32Updated this week
- Create atomistic structures with ASE, rdkit and packmol☆12Updated this week
- A high-performance software package for training and evaluating machine-learned XC functionals using the CIDER framework☆12Updated 2 weeks ago
- A fully featured ASE calculator for xTB☆18Updated 7 months ago
- Vote on whether you think predicted crystal structures could be synthesised☆18Updated 10 months ago
- Coarse-graining Hybrid and Inorganic Crystals (CHIC) is a Python package for automating the cleaning-up and coarse-graining of crystals a…☆12Updated 6 months ago
- Pushing the Pareto front of band gap and permittivity with ML-guided dielectric materials discovery incl. experimental synthesis and char…☆10Updated last week
- An interface between the Materials Project software suite and the Schrodinger Python API, designed to allow for high-throughput execution…☆13Updated last year
- PyTorch Autodiff DFT-D4 Implementation.☆19Updated this week
- Machine Learned Interatomic Potential Tools☆23Updated this week
- ☆17Updated 2 months ago
- DensToolKit is a suite of programs for analyzing the molecular electron density (ρ) and several fields derived from it. DTK also include…☆13Updated last month
- MatID is a Python package for identifying and analyzing atomistic systems based on their structure.☆13Updated 3 months ago
- ☆16Updated this week
- Electronegativity equilibration model for atomic partial charges☆18Updated 3 weeks ago
- Mr. Network is a python reaction-network for molecular systems☆11Updated 2 years ago
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆31Updated 7 months ago
- A Python package for adding uncertainties to neural network models of chemical systems.☆26Updated 2 years ago
- Alchemical machine learning interatomic potentials☆29Updated 6 months ago
- Official repository for the paper "Uncertainty-biased molecular dynamics for learning uniformly accurate interatomic potentials".☆21Updated 7 months ago
- n2v: Density-to-potential Inversion Suite☆23Updated 2 years ago
- Point symmetry analysis tool for theoretical chemistry objects☆20Updated 2 months ago