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) | 14.915 | 5.690 | 21.695 | 90.00 | 113.23 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.740 | 5.469 | 20.671 | 90.00 | 109.90 | 90.00 | -1128.430 eV | 1.94% | Download CIF |
| MACE-OFF | P21/c (14) | 14.823 | 5.502 | 21.246 | 90.00 | 114.15 | 90.00 | -118998.594 kJ/mol | 1.08% | Download CIF |
| UMA Best | P21/c (14) | 14.901 | 5.619 | 21.503 | 90.00 | 113.17 | 90.00 | -1122.988 eV | 0.38% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.519 | 5.430 | 20.946 | 90.00 | 108.35 | 90.00 | -1128.317 eV | 2.23% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.439 | 5.459 | 21.066 | 90.00 | 110.89 | 90.00 | -118998.516 kJ/mol | 1.91% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.741 | 5.557 | 21.547 | 90.00 | 109.90 | 90.00 | -1122.624 eV | 1.01% | 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.