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) | 7.138 | 7.491 | 14.995 | 76.19 | 79.47 | 83.61 | - | - | Download CIF |
| MACE | P-1 (2) | 6.890 | 7.540 | 14.635 | 78.82 | 82.86 | 85.34 | -485.077 eV | 1.81% | Download CIF |
| MACE-OFF | P-1 (2) | 7.081 | 7.345 | 14.746 | 76.05 | 80.29 | 84.44 | -68889.304 kJ/mol | 0.90% | Download CIF |
| UMA Best | P-1 (2) | 7.145 | 7.494 | 15.015 | 76.17 | 79.47 | 83.64 | -483.255 eV | 0.05% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.898 | 8.716 | 14.557 | 98.23 | 95.42 | 95.71 | -485.354 eV | 10.74% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.070 | 7.505 | 14.382 | 96.20 | 101.50 | 102.00 | -68889.295 kJ/mol | 6.47% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.303 | 7.463 | 15.011 | 78.31 | 76.79 | 79.17 | -483.204 eV | 1.32% | 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.