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Code for: Fast and Sample-Efficient Interatomic Neural Network Potentials for...
Code and documentation for the improved Gaussian Moments Neural Network (GM-NN). An updated version can be found on GitLab Basic instructions for installing and running the... -
Replication Data for: Benchmarking density functional methods for harmonic vi...
The files contains data for reproducing all the results in the article "Benchmarking density functional methods for harmonic vibrational frequencies" (IN REVIEW). The file... -
Replication Data for: ADMET free online prediction tools for academic or smal...
This data set includes all the Supplementary information corresponding to the paper entitled “ADMET free online prediction tools for academic or small biotech environments”.... -
Quantics input files for 1,1-difluoroethylene
Input and operator files to calculate state populations and spectra of photo-excited 1,1-difluoroethylene using the Quantics program. Theses files can be used together with... -
Cyclohexadiene and Butatriene MCTDH/vMCG/TSH
The datasets contain the results from quantum dynamics simulations on cyclohexadiene and butatriene using both analytical potentials and direct dynamics. They were produced...