liljerri / ftir_data_analyticsLinks
Brent's code for FTIR deconvolution
☆12Updated 5 years ago
Alternatives and similar repositories for ftir_data_analytics
Users that are interested in ftir_data_analytics are comparing it to the libraries listed below
Sorting:
- A python package for spectral deconvolution of UV-Vis waveforms☆14Updated 4 years ago
- A Python tool for local chemical space exploration of any structure based on their 3D geometry☆13Updated last year
- DeepStruc is a Conditional Variational Autoencoder which can predict the mono-metallic nanoparticle from a Pair Distribution Function.☆26Updated 2 years ago
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆34Updated 3 years ago
- quantum chemistry common driver and databases☆16Updated 3 years ago
- ChemDataWriter is a transformer-based library for automatically generating research books in the chemistry area.☆14Updated 2 years ago
- Program package for the quantum mechanical calculation of EI mass spectra using automated reaction network exploration☆23Updated 5 months ago
- Scripts and instructions for deploying ORCA quantum chemistry program on Linux.☆17Updated 3 weeks ago
- AARON (An Automated Reaction Optimizer for New catalysts) automates DFT optimizations of TS structures for asymmetric catalytic reactions…☆16Updated 5 years ago
- Curated list of known efforts in collecting and/or curating of chemical/materials data☆23Updated 5 years ago
- Automated reaction mechanism generator and general boxed molecular dynamics package for accelerated sampling in molecular dynamics simula…☆16Updated 4 years ago
- Generator of SMILES string from bigSMILES with extension☆33Updated 8 months ago
- A simple workflow for minimum energy conformer search based on force field optimization methods (UFF and MMFF94) available from RDKit.☆12Updated 5 years ago
- Probing the limitations of multimodal language models for chemistry and materials research☆23Updated last week
- Command line tool providing BOSS generated OPLS-AA/CM1A(-LBCC) parameters for organic molecules and ligands.☆11Updated 8 years ago
- ☆12Updated 7 years ago
- Using quantum chemical computation to find important reactions without requiring human intuition.☆18Updated 7 years ago
- autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis☆19Updated 4 years ago
- Chemically Directed Atom Swap Hopping -- Crystal structure prediction by swapping atoms in unfavourable chemical environments☆22Updated 2 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
- Code complementing the report "Simulating Raman spectra: A CP2K-based implementation and its application to defective graphene nanoribbon…☆11Updated 5 years ago
- Coarse-graining Hybrid and Inorganic Crystals (CHIC) is a Python package for automating the cleaning-up and coarse-graining of crystals a…☆14Updated last year
- Encoding chemistry to interpret crystallographic data☆28Updated last week
- A dataset of Curie temperatures automatically extracted from scientific literature with the use of the BERT-PSIE pipeline☆15Updated 2 years ago
- A graph database tool for experimental data in materials science and chemistry.☆19Updated last year
- ☆11Updated 4 months ago
- 3DStructGen: an interactive web-based 3D structure generation for non-periodic molecule and crystal.☆16Updated 5 years ago
- molecule design for fluorescence☆12Updated 4 years ago
- Package for reading, analysis and visualization of metadynamics HILLS☆39Updated 2 years ago
- Python library for optimizing molecular structures and determining chemical reaction pathways.☆17Updated last year