chimie-paristech-CTM

Pinned Repositories

TS-tools
This is the repository corresponding to the TS-tools project.
Language:Python165
AutomatedReactionsMetaMD
Language:Python10
gryffin
Language:Python00
autodE
automated reaction profile generation
Language:Python00
bde_hat
Generation of hydrogen atom transfer reaction dataset and complementary codes
Language:Python00
energy_predictor_HAT
Prediction of activation energies with on-the-fly quantum mechanical descriptors
Language:Python00

chimie-paristech-CTM's Repositories

chimie-paristech-CTM/TS-tools
This is the repository corresponding to the TS-tools project.
Language:Python165
chimie-paristech-CTM/energy_predictor_HAT
Prediction of activation energies with on-the-fly quantum mechanical descriptors
Language:Python
chimie-paristech-CTM/bde_hat
Generation of hydrogen atom transfer reaction dataset and complementary codes
Language:Python
chimie-paristech-CTM/autodE
automated reaction profile generation
chimie-paristech-CTM/gryffin
Language:Python
chimie-paristech-CTM/AutomatedReactionsMetaMD
1