Molecular Reinforcement Learning with Adaptive Intrinsic Reward for Goal-directed Molecular Generation.
POSCAR3D is a 3D visualization tool for POSCAR files, offering realistic atom rendering based on van der Waals radii. Developed for researchers and students, it provides an interactive way to explore molecular structures with ease.
PyMOL snippet library is written in Python for use in RStudio via the R reticulate package and the PyMOL Python API.
A collection of C++ source code modules for modelling of forward and inverse problems in TEM of sparse atomic structures. See examples of usage at http://arxiv.org/abs/1911.11599 and http://arxiv.org/abs/1911.11598 .
Add a description, image, and links to the molecular-structure topic page so that developers can more easily learn about it.
To associate your repository with the molecular-structure topic, visit your repo's landing page and select "manage topics."