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 (4) | 6.027 | 39.613 | 8.910 | 90.00 | 99.11 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 5.934 | 38.641 | 8.747 | 90.00 | 98.90 | 90.00 | -1407.022 eV | 0.99% | Download CIF |
| MACE-OFF | P21 (4) | 5.828 | 38.807 | 8.696 | 90.00 | 99.23 | 90.00 | -145609.780 kJ/mol | 1.30% | Download CIF |
| UMA | P21 (4) | 6.017 | 39.558 | 8.905 | 90.00 | 99.11 | 90.00 | -1399.138 eV | 0.06% | Download CIF |
| GAFF+MACE | P21 (4) | 5.937 | 38.840 | 8.732 | 90.00 | 98.91 | 90.00 | -1407.034 eV | 0.92% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 5.838 | 38.698 | 8.692 | 90.00 | 99.45 | 90.00 | -145609.733 kJ/mol | 1.35% | Download CIF |
| GAFF+UMA Best | P21 (4) | 6.022 | 39.539 | 8.905 | 90.00 | 99.11 | 90.00 | -1399.108 eV | 0.05% | 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.