Code complementing the report "Simulating Raman spectra: A CP2K-based implementation and its application to defective graphene nanoribbons"
☆12Sep 12, 2020Updated 5 years ago
Alternatives and similar repositories for SimulatingRamanSpectraGNRs
Users that are interested in SimulatingRamanSpectraGNRs are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Python Cp2k interface☆105Jun 7, 2022Updated 4 years ago
- Tutorials on implementing a few sequence-to-sequence (seq2seq) models with PyTorch and TorchText.☆11Mar 15, 2023Updated 3 years ago
- Python scripts used for the paper "Tuning MXenes towards their Use in Photocatalytic Water Splitting", published in EEM.☆15Nov 15, 2023Updated 2 years ago
- predicting charges on MOF atoms via a message passing MOFs☆24Aug 18, 2020Updated 5 years ago
- 声发射信号的处理和分析☆12Jun 28, 2018Updated 8 years ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- A package for plotting and manipulating 1D spectra☆13Jul 30, 2024Updated 2 years ago
- This package is a python warpper for CFM-ID☆13Aug 26, 2022Updated 3 years ago
- post-processing package that performs analysis of structural, transport, and thermodynamic properties from ab initio molecular dynamics s…☆14Jan 9, 2026Updated 7 months ago
- Automated calculation of cavity in molecular cages☆27Dec 7, 2025Updated 8 months ago
- Numerical model of heterogeneous concrete in 3D for finite element analysis of transport- and mechanical problems, and computational homo…☆15May 31, 2018Updated 8 years ago
- Representation and learning framework for dynamic graphs using Graph Neural Networks.☆12Feb 4, 2022Updated 4 years ago
- 🔋 In-place lightweight XML parser☆15Jun 17, 2026Updated last month
- Program to determine the symmetry point group of a molecule (doesn't work with cubic groups).☆14May 18, 2018Updated 8 years ago
- Pymatgen-based script to collect structural descriptors from many atomic structures.☆13Nov 29, 2025Updated 8 months ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- Features Based Conformational Clustering of MD trajectories. See details at:☆11Aug 1, 2026Updated last week
- Python package for enhancing VASP AIMD simulations and analysis☆13Jul 1, 2025Updated last year
- Solvent network analysis. Hop is a python package based on MDAnalysis to analyze solvation dynamics.☆15Sep 20, 2018Updated 7 years ago
- Protein preparation for MD, made faster and easier !☆15Dec 18, 2023Updated 2 years ago
- ☆10Mar 29, 2023Updated 3 years ago
- DFTB parameter optimization tools☆12Oct 5, 2023Updated 2 years ago
- A simple way to calculate Gibbs free energy from Vasp calculations☆62Mar 6, 2025Updated last year
- A program to automatically perform microkinetic modeling and generate microkinetic volcano plots for homogeneous catalysis reactions usin…☆17Apr 24, 2026Updated 3 months ago
- SLABCC: Total energy correction code for charged periodic slab models. Project is currently maintained at https://codeberg.org/meisam/sla…☆17Jan 28, 2025Updated last year
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- Mol2vec notebooks for use with Binder service☆29Mar 24, 2018Updated 8 years ago
- 机器学习预测表面物种性质 Predict property on surface using machine learning with SOAP encode☆17Dec 27, 2018Updated 7 years ago
- Tool to analyze the charge evolution in a reaction pathway as derived from the nudged elastic band (NEB) method in VASP☆16Jan 2, 2022Updated 4 years ago
- Repo of GAME-Net-UQ, a graph neural network with uncertainty quantification for predicting the DFT energy of adsorbed intermediates and t…☆19Mar 23, 2026Updated 4 months ago
- A simple walkthrough and template for NEB runs on VASP.☆19Jan 28, 2022Updated 4 years ago
- ☆11Oct 28, 2022Updated 3 years ago
- Python code to identify and calculate decomposition of materials using Raman spectroscopy☆30Dec 31, 2020Updated 5 years ago
- Training code used to optimize reaxff force field (via LAMMPS)☆20May 29, 2017Updated 9 years ago
- microkinetic model of chemical reaction, 微观动力学模型总结