venkatkapil24 / Te-PIGS-spectroscopy-tutorialLinks
Calculation of vibrational spectra with quantum nuclear motion
☆12Updated 9 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
- Training and evaluating machine learning models for atomistic systems.☆33Updated this week
- A collection of simulation recipes for the atomic-scale modeling of materials and molecules☆23Updated this week
- A Python package for adding uncertainties to neural network models of chemical systems.☆26Updated 2 years ago
- Tracking citations of atomistic simulation engines☆21Updated last month
- PyTorch Autodiff DFT-D4 Implementation.☆20Updated 2 weeks ago
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆32Updated 8 months ago
- A fully featured ASE calculator for xTB☆20Updated 8 months ago
- ☆17Updated 2 months ago
- Machine Learned Interatomic Potential Tools☆23Updated this week
- Calculate the required k-point density from the input geometry for periodic quantum chemistry calculations☆23Updated 2 years ago
- Free energy calculators by Bayesian-inspired nested sampling and other integration techniques☆16Updated this week
- 2017-09-26 Linux source.☆13Updated 3 years ago
- A high-performance software package for training and evaluating machine-learned XC functionals using the CIDER framework☆12Updated 2 weeks ago
- Electronegativity equilibration model for atomic partial charges☆18Updated last month
- Tools for machine learnt interatomic potentials☆29Updated this week
- An interface between the Materials Project software suite and the Schrodinger Python API, designed to allow for high-throughput execution…☆13Updated last year
- Vote on whether you think predicted crystal structures could be synthesised☆18Updated 10 months ago
- ☆26Updated 2 weeks ago
- Alchemical machine learning interatomic potentials☆29Updated 7 months ago
- MatID is a Python package for identifying and analyzing atomistic systems based on their structure.☆13Updated 4 months ago
- Mr. Network is a python reaction-network for molecular systems☆11Updated 3 years ago
- DensToolKit is a suite of programs for analyzing the molecular electron density (ρ) and several fields derived from it. DTK also include…☆14Updated 2 months ago
- ☆18Updated this week
- Coarse-graining Hybrid and Inorganic Crystals (CHIC) is a Python package for automating the cleaning-up and coarse-graining of crystals a…☆13Updated 7 months ago
- Create atomistic structures with ASE, rdkit and packmol☆12Updated 2 weeks ago
- n2v: Density-to-potential Inversion Suite☆23Updated 2 years ago
- ☆25Updated 7 months ago
- Python package to simulate differential absorption spectra of crystals from first principles☆30Updated 2 months ago