Venkat Kapil

MLIPs-with-iPI. Tutorial and examples for various types of simulations with i-PI and MLIPs

MACE-OFF-mu-models. A dipole model trained on the SPICE dataset.

data-monolayer-confined-water-phase-diagram. Scripts, codes, and initial structures required to reproduce the phase diagram of monolayer nanoconfined water.

Te-PIGS-spectroscopy-tutorial. Calculation of vibrational spectra with quantum nuclear motion

batch_nl. A torch implementation of the neighbor lists.

data-reg-ti. Sample implementation of the reg-ti approach

ML-quantum-vibrational-spectroscopy. Dipole and polarizability models developed using the approach Kapil, V., Kovács, D. P., Csányi, G., & Michaelides, A. (2023). First-principles spectroscopy of aqueous interfaces using machine-learned electronic and quantum nuclear effects. Faraday Discussions, 10.1039.D3FD00113J. https://doi.org/10.1039/D3FD00113J

data_molecular_fluctuations. Structures, and scripts to reproduce the results of https://arxiv.org/abs/2102.13598

unwind. Given the parameters of a Generalized Langevin Equation and the vibrational density of states predicts the velocity-velocity autcorrelation obtained by the dynamics. Conversely, given the velocity-velocity autocorrelation function removes the disturbance affected by the thermostat and returns the underlying vibrational density of states.

fine-tuning-MLPs-ice-polymorphs. Repository containing data and code for finetuned models for ice polymorphs

spyss. Stochastic Pythonic Structure Search (SPySS)

pigs-dynamics-methodology. Shell

n2p2. n2p2 - A Neural Network Potential Package