deepanshs / mrsimulatorLinks
A fast solid-state NMR spectrum simulation and analysis library.
☆44Updated 3 weeks ago
Alternatives and similar repositories for mrsimulator
Users that are interested in mrsimulator are comparing it to the libraries listed below
Sorting:
- An ecosystem for digital reticular chemistry☆52Updated last year
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆56Updated 2 weeks ago
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆76Updated last week
- ☆25Updated 2 years ago
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆28Updated last year
- Moment Invariants Local Atomic Descriptor☆34Updated last year
- Make better chemistry documentation!☆15Updated last year
- A vectorised implementation of the Debye Scattering Equation on CPU and GPU☆34Updated last year
- A comprehensive tool for analyzing liquid solvation structure.☆54Updated last month
- Physical validation of molecular simulations☆57Updated this week
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆33Updated last year
- A collection of tools designed for the automatic construction, and subsequent analysis, of chemical compounds.☆20Updated 7 months ago
- Mirror of https://github.com/lukasturcani/stk - please file issues / fork / star that repo.☆21Updated 3 years ago
- Encode/decode a crystal structure to/from a grayscale PNG image for direct use with image-based machine learning models such as Palette.☆38Updated 2 years ago
- ☆27Updated last year
- A software for automating materials science computations☆33Updated 2 months ago
- Flexible storage of chemical topology for molecular simulation☆67Updated 2 weeks ago
- The architector python package - for 3D metal complex design. C22085☆77Updated last month
- DeepStruc is a Conditional Variational Autoencoder which can predict the mono-metallic nanoparticle from a Pair Distribution Function.☆26Updated 2 years ago
- ☆61Updated 6 months ago
- Psi4Education Labs Public Repository. If you are submitting a new lab, please submit it to the psi4education-instructor repo.☆55Updated 3 years ago
- ☆30Updated last month
- Quantum to Molecular Mechanics (Q2MM)☆26Updated 5 months ago
- Chemical intuition for surface science in a package.☆44Updated last month
- Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…☆96Updated last month
- A set of tutorials to introduce new users to the MoSDeF (Molecular Simulation Design Framework) toolkit☆28Updated last year
- Suite of programs to perform non-linear dimensionality reduction -- sketch-map in particular☆48Updated last year
- A post-processing engine for particle simulations☆46Updated 4 months ago
- A fully featured ASE calculator for xTB☆22Updated last year
- Software for evaluating pareto-optimal synthesis pathways☆24Updated last year