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) | 4.611 | 80.735 | 6.579 | 90.00 | 103.92 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 4.592 | 80.187 | 6.550 | 90.00 | 103.57 | 90.00 | -1652.126 eV | 0.29% | Download CIF |
| MACE-OFF | P21 (4) | 4.372 | 79.593 | 6.607 | 90.00 | 103.79 | 90.00 | -134831.377 kJ/mol | 1.18% | Download CIF |
| UMA Best | P21 (4) | 4.612 | 80.759 | 6.581 | 90.00 | 103.92 | 90.00 | -1650.940 eV | 0.01% | Download CIF |
| GAFF+MACE | P21 (4) | 4.521 | 79.337 | 6.558 | 90.00 | 103.13 | 90.00 | -1652.091 eV | 0.74% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 4.329 | 78.856 | 6.647 | 90.00 | 103.56 | 90.00 | -134831.527 kJ/mol | 1.61% | Download CIF |
| GAFF+UMA | P21 (4) | 4.488 | 79.735 | 6.613 | 90.00 | 103.22 | 90.00 | -1650.988 eV | 0.81% | 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.