Pinned Repositories
DECIMER-Image_Transformer
DECIMER Image Transformer is a deep-learning-based tool designed for automated recognition of chemical structure images. Leveraging transformer architectures, the model converts chemical images into SMILES strings, enabling the digitization of chemical data from scanned documents, literature, and patents.
china-university-thesis-index
EQeq
DEPRECATED. Charge equilibration method for crystal structures
openmm
OpenMM is a toolkit for molecular simulation using high performance GPU code.
parmhess
Analytical Hessian Fitting schemes for parameterization.
SuperAtomicCharge
Out-of-the-box Deep Learning Prediction of Atomic Partial Charges by Graph Representation and Transfer Learning