Free Synopsys Webinar on Jun 16 on how to perform large-scale and accurate Density Functional Theory (DFT) simulations with QuantumATK | QuantumATK T-2022.03 released on Mar 7, 2022

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mtp_calculator = moment_tensor_potential_training.momentTensorPotentialCalculators()[0]

moment_tensor_potential_training=nlread('mtp_study.hdf5',MomentTensorPotentialTraining)[-1] mtp_calculator = moment_tensor_potential_training.momentTensorPotentialCalculators()[0]

potentialSet = TremoloXPotentialSet('potential_name') potentialSet.addParticleType(ParticleType.fromElement(Oxygen)) . ....add other elements... . potentialSet.addPotential(MTPPotential(file='mtp_study.mtp')) calculator = TremoloXCalculator(parameters=potentialSet) bulk_configuration.setCalculator(calculator)