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Automatic
Softwares
Materials Informatics for Structure-Property Relationships
Role
- Lead developer and maintainer
Languages
- Python, NoSQL
Features
- automates multi-scale materials science computations to predict materials properties in high-throughput mode
Code
Documentation
MDPropTools
Role
- Lead developer and maintainer
Languages
- Python
Features
- performs statistical analysis of molecular dyanmics trajectories and output to compute structural and dynamical properties of liquid solutions
Code
ROSHAMBO
Role
- Lead developer and maintainer
Languages
- Python, Cython, CUDA, C++
Features
- performs molecular alignment and 3D shape similarity calculations optimized for large-scale virtual screening of small molecules (uses
PAPER
in the backend)
Code
Blog
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