2024/5/3 -OVITO can now import DCD trajectory files, which are written by the CHARMM, NAMD, and LAMMPS simulation codes. OVITO Pro and the OVITO Python module can ...
2024/5/9 -In this work, we train two neuronal network (NN) architectures, namely PointNet and dynamic graph convolutional NN (DG-CNN) using different hyperparameters and ...
2024/7/4 -In the first case, we follow our earlier work on graph learning in molecular crystals, deploying an atomistic graph ... been visualized using Ovito [1]. FIG. S1: ...
2024/6/27 -Thermodynamic output is captured and displayed as line graph in a Chart Window ... OVITO log.lammps: LAMMPS log file written by version 10 Feb 2021. 10.4.22 ...
2024/5/31 -data file contains the molecular configuration of the generated system, which can be visualized using molecular visualization software like OVITO, VMD, or PyMOL ...
2024/7/18 -The convex hull is represented as a planar graph, and this graph is then used ... ovito.org. [23] Ackland G J and Jones A P 2006 Phys. Rev. B 73 054104. [24] ...
23時間前 -From the graph, it is evident that the PE of the PU increases rapidly when water molecules impact the PU surface. Moreover, higher water pressures result in ...
6日前 -To implement such a denoiser, we trained a graph network model, based on the equivariant NequIP architecture, to denoise heavily perturbed structures and reveal ...
2024/6/10 -The minimum energy GB structures for domino and pearl are visualized using OVITO [79] and are shown in Fig. 2. FIG. 2. Atomic structures of the (a) domino ...
2024/7/8 -To find the molecules, bonded atoms, ring sizes, and fused rings, the molecular connectivity is converted to an undirected graph. ... Visualized with OVITO. The ...