4.5. Release Notes

Contents

download:	`pdf`

4.5.1. MedeA 3.6 6 December 2021

Updated Builders & Editors
Addition of controls on each system-view window
Easy access to 3D viewing options through the controls on the system-view window
Addition of visual aids / enhancements, such as: - Depth cueing - Control of perspective view - Lighting options - Creation of user-defined profile controlling 3D viewing options - Axes and axes labels and positioning control
Introduction of right-panel with “switch” mode for access to multiple panels
Replacement of a number of “floating windows” with right panel (e.g. edit cell/symmetry, supercell builder etc)
Update of “Docking” tool, including view of energies and ability of selection of any created configuration
Geometric Analysis as a side-panel on the structure-view window (periodic systems)
Several enhancements in the Trajectory animations, including: - Increase of rendering speed - Improved efficiency in bond handling - Improved control of viewing (mixed view) - Animation panel on the trajectory animation window - Smart access restriction to trajectories
Structure Lists’ animation, including plotting of properties and descriptors that are included / saved therein

VASP: - Speed-up of parsing large OUTCAR files as created by long molecular dynamics simulations
GIBBS: - Calculation of sorption grids within the GCMC computation
- speed up (parallelized building of grids)
- decrease of JS/TS traffic (no need for grids’ transfer)
- automated rebuild of grids if deleted or inappropriate
- increased consistency (grids’ build and simulation run using a single set of binaries)

MLPG: - Addition of neural network potentials by adding n2p2 to the MLPG - Efficient inclusion of post-DFT approaches by using “Delta learning” - Bond length, bond angle and torsion angle distribution analysis in the MLP data manager
PCFF+: - Refined parameters for trialkyl phosphates

Phonon: - Enhanced analysis of Infrared and Raman spectra
- specify experimental conditions (polarized or unpolarized light / monocrystal or polycrystalline sample)
- for Raman spectra: specify incident and scattered light orientation and polarization orientation
- display Raman cross section or Raman reduced spectra, handle the temperature (Bose) factor
- Enhanced analysis of thermodynamic functions - analyze contributions of atoms in Cartesian directions to the thermodynamic functions - analyze thermal displacements of atoms as a function of temperature

download:	`pdf`