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 | Pbcn (60) | 36.837 | 10.543 | 11.536 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbcn (60) | 36.390 | 10.395 | 11.235 | 90.00 | 90.00 | 90.00 | -3119.750 eV | 0.87% | Download CIF |
| MACE-OFF | Pbcn (60) | 36.366 | 10.343 | 11.138 | 90.00 | 90.00 | 90.00 | -288465.392 kJ/mol | 1.10% | Download CIF |
| UMA Best | Pbcn (60) | 36.840 | 10.544 | 11.537 | 90.00 | 90.00 | 90.00 | -3111.846 eV | 0.01% | Download CIF |
| GAFF+MACE | Pbcn (60) | 36.739 | 10.550 | 11.161 | 90.00 | 90.00 | 90.00 | -3118.865 eV | 0.60% | Download CIF |
| GAFF+MACE-OFF | Pbcn (60) | 36.547 | 10.546 | 11.100 | 90.00 | 90.00 | 90.00 | -288465.117 kJ/mol | 0.76% | Download CIF |
| GAFF+UMA | Pbcn (60) | 36.901 | 10.582 | 11.374 | 90.00 | 90.00 | 90.00 | -3111.731 eV | 0.32% | 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.