symbolic collective variable definitions and automation of metadynamics
Study of molecular motion of Glycerol using NMR modeling and simulations
Neural network class for molecular dynamics to predict potential energy, forces and non-adiabatic couplings.
Extended DeepH (xDeepH) method for magnetic materials.
SHRY (Suite for High-throughput generation of models with atomic substitutions implemented by python) is a tool for generating unique ordered structures corresponding to a given disordered structure.
Open-source first-principles computational toolkit for the efficient calculation of the strength of materials in 1D, 2D, and 3D materials at both zero and finite temperatures
Python wrappers for TurboRVB
Sparse Gaussian Process Potentials
Deep neural networks for density functional theory Hamiltonian.
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