Pinned Repositories
DECIMER-Image_Transformer
DECIMER: Deep Learning for Chemical Image Recognition using Efficient-Net V2 + Transformer
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