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 | P-1 (2) | 5.257 | 6.640 | 8.090 | 93.50 | 95.45 | 90.34 | - | - | Download CIF |
| MACE | P-1 (2) | 5.234 | 6.347 | 7.706 | 100.57 | 96.70 | 93.25 | -188.322 eV | 2.64% | Download CIF |
| MACE-OFF | P-1 (2) | 5.217 | 6.235 | 7.807 | 84.63 | 85.39 | 89.09 | -21573.509 kJ/mol | 3.59% | Download CIF |
| UMA Best | P-1 (2) | 5.213 | 6.678 | 8.086 | 93.76 | 95.27 | 90.13 | -187.566 eV | 0.30% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.227 | 6.337 | 7.721 | 99.53 | 96.14 | 93.23 | -188.304 eV | 2.50% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.216 | 6.314 | 7.777 | 82.38 | 84.88 | 89.51 | -21573.503 kJ/mol | 3.68% | Download CIF |
| GAFF+UMA | P-1 (2) | 5.170 | 6.582 | 7.913 | 97.66 | 94.94 | 90.42 | -187.561 eV | 1.23% | 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.