BeatHubmann / SimulatingRamanSpectraGNRsLinks
Code complementing the report "Simulating Raman spectra: A CP2K-based implementation and its application to defective graphene nanoribbons"
☆11Updated 5 years ago
Alternatives and similar repositories for SimulatingRamanSpectraGNRs
Users that are interested in SimulatingRamanSpectraGNRs are comparing it to the libraries listed below
Sorting:
- ☆25Updated 2 years ago
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆28Updated 2 years ago
- An Integrated VMD Graphical User Interface for Molecular Packing☆30Updated last year
- Automated calculation of cavity in molecular cages☆24Updated 2 months ago
- ☆31Updated 4 years ago
- This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles☆46Updated 2 weeks ago
- A lightweight script to make vector images of molecules☆14Updated 3 months ago
- ☆35Updated 3 years ago
- ☆28Updated 3 years ago
- Database of hand-built OPLS-AA parameters and topologies for 464 molecules. Zip files contains parameter and topologies for OpenMM, Groma…☆36Updated 7 years ago
- AutoTST: A framework to perform automated transition state theory calculations☆44Updated 3 weeks ago
- A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on th…☆61Updated 4 months ago
- Program for revealing non-covalent interactions☆34Updated 3 years ago
- PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.☆47Updated last year
- ☆30Updated 2 months ago
- A wrapper to run xtb inside Gaussian.☆26Updated 5 years ago
- An ecosystem for digital reticular chemistry☆52Updated last year
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆53Updated 3 years ago
- python scripts useful to users of computational chemistry software☆43Updated 3 years ago
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆34Updated 3 years ago
- Python program for modelling and simulating polymers.☆39Updated last month
- Python interface for Enhanced Monte Carlo (EMC)☆23Updated 2 weeks ago
- An elementary MD simulation program written in python☆24Updated 4 years ago
- Molecular simulation toolkit☆19Updated 4 months ago
- A graph neural network for the prediction of bond dissociation energies for molecules of any charge.☆66Updated 4 months ago
- Encoding chemistry to interpret crystallographic data☆28Updated this week
- MDAnalysis wrapper around Packmol☆37Updated 2 years ago
- ☆61Updated 6 months ago
- pywindow is a Python package for structural analysis of discrete molecules with voids and windows, individually, in molecular systems and…☆13Updated 4 months ago
- Package for reading, analysis and visualization of metadynamics HILLS☆39Updated 2 years ago