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) | 6.889 | 10.557 | 30.313 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.818 | 10.106 | 29.636 | 90.00 | 90.00 | 90.00 | -1518.582 eV | 1.26% | Download CIF |
| MACE-OFF | P212121 (19) | 6.781 | 10.415 | 29.963 | 90.00 | 90.00 | 90.00 | -162713.151 kJ/mol | 0.68% | Download CIF |
| UMA Best | P212121 (19) | 6.891 | 10.559 | 30.317 | 90.00 | 90.00 | 90.00 | -1510.101 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.825 | 10.112 | 29.599 | 90.00 | 90.00 | 90.00 | -1518.580 eV | 1.25% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.745 | 10.425 | 29.958 | 90.00 | 90.00 | 90.00 | -162713.131 kJ/mol | 0.76% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.820 | 10.506 | 30.441 | 90.00 | 90.00 | 90.00 | -1509.902 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.