Release 2024.1.18 contains new features as well as some UX improvements. We highlight (1) the ability to construct interfaces with strain matching inside the Materials Designer per Zur and McGill, DOI:10.1063/1.333084; (2) Further extended way to extract the Hubbard parameters (Hubbard U, V, V_nn) from Quantum ESPRESSO hp.x calculations; (3) Initial support for neural-network-based machine-learned forcefields (MLFF) workflows combining ab-initio calculations with QE, ML with DeepMD, and molecular dynamics with LAMMPS.
Release 2024.1.18 contains new features as well as some UX improvements. We highlight (1) the ability to construct interfaces with strain matching inside the Materials Designer per Zur and McGill, DOI:10.1063/1.333084; (2) Further extended way to extract the Hubbard parameters (Hubbard U, V, V_nn) from Quantum ESPRESSO hp.x calculations; (3) Initial support for neural-network-based machine-learned forcefields (MLFF) workflows combining ab-initio calculations with QE, ML with DeepMD, and molecular dynamics with LAMMPS.
We highlight the ability to construct interfaces with strain matching inside the Materials Designer per Zur and McGill, DOI:10.1063/1.333084. In the example below we create an interface by placing Graphene on top of a surface of Ni (111).
Here's the new workflow flavor allowing one to use hp.x to calculate Hubbard U, V and V_nn) as shown below.
We introduced initial support for neural-network-based machine-learned forcefields (MLFF) workflows combining ab-initio calculations with QE, ML with DeepMD, and molecular dynamics with LAMMPS.
We simplify component and styling for Login/Registration/ResetPassword/ForgotPassword pages:
Try the new functionality online at https://platform.mat3ra.com/
