HEM Structure Comparison Viewer
Compare the original crystal structure against 6 MLIP-relaxed structures and their energies.
Data sourced from the ASE SQLite HEM molecular crystal database.
1 Interactive Structure Viewer (JSmol)
2 Lattice & Energy Comparison
Best match is the relaxed method with the lowest lattice-deviation score versus Original: average relative deviation of a/b/c plus angular deviation of alpha/beta/gamma normalized by 180 degrees. Energies are not used because methods are not on the same scale.
| Method | Space Group | a (Å) | b (Å) | c (Å) | α (°) | β (°) | γ (°) | Energy | Match Score | CIF |
|---|---|---|---|---|---|---|---|---|---|---|
| Original | P212121 (19) | 5.059 | 8.852 | 26.999 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 4.984 | 9.109 | 25.223 | 90.00 | 90.00 | 90.00 | -793.457 eV | 1.83% | Download CIF |
| MACE-OFF | P212121 (19) | 5.078 | 8.778 | 26.425 | 90.00 | 90.00 | 90.00 | -107098.482 kJ/mol | 0.56% | Download CIF |
| UMA | P212121 (19) | 5.020 | 8.931 | 26.834 | 90.00 | 90.00 | 90.00 | -790.612 eV | 0.38% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.026 | 9.076 | 25.493 | 90.00 | 90.00 | 90.00 | -793.261 eV | 1.46% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.091 | 8.717 | 26.509 | 90.00 | 90.00 | 90.00 | -107098.499 kJ/mol | 0.66% | Download CIF |
| GAFF+UMA Best | P212121 (19) | 5.076 | 8.847 | 27.067 | 90.00 | 90.00 | 90.00 | -790.401 eV | 0.11% | Download CIF |
Energies are shown in their native units from the ASE database; MACE-OFF and GAFF+MACE-OFF are reported in kJ/mol, while the other methods are in eV. Values rounded.