cemff
Forcefields
Forcefields
Implementations
Potential terms
Systems
Systems
Compounds
Elements
Calculations
Benchmarks
Compare
register
login
calculation (id: 39) for Boehmite via LAMMPS * ERICA FF (id:25)
calculation id: 39
added on 2020-04-09 11:11:56.276871 by
masood.valavi@epfl.ch
type
Molecular dynamics
implementation
LAMMPS * ERICA FF (id:25)
system
Boehmite
forcefield
ERICA FF
code
LAMMPS
description
references
none
files
none
results
type
value
unit
error
comment
lattice constant a
3.59
Å
0.0
lattice constant b
12.16
Å
0.0
lattice constant c
2.75
Å
0.0
angle alpha
90.1
°
0.0
angle beta
90.1
°
0.0
angle gamma
90.1
°
0.0