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 | P21/c (14) | 14.750 | 8.456 | 39.032 | 90.00 | 102.22 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.279 | 8.236 | 38.566 | 90.00 | 101.69 | 90.00 | -3244.112 eV | 1.21% | Download CIF |
| MACE-OFF | P21/c (14) | 14.491 | 8.386 | 38.698 | 90.00 | 101.71 | 90.00 | -373644.795 kJ/mol | 0.62% | Download CIF |
| UMA Best | P21/c (14) | 14.751 | 8.457 | 39.037 | 90.00 | 102.22 | 90.00 | -3229.082 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.284 | 8.238 | 38.523 | 90.00 | 101.97 | 90.00 | -3244.141 eV | 1.20% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.458 | 8.327 | 38.477 | 90.00 | 102.51 | 90.00 | -373644.905 kJ/mol | 0.85% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.734 | 8.499 | 38.834 | 90.00 | 102.55 | 90.00 | -3228.699 eV | 0.22% | 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.