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) | 8.662 | 8.444 | 13.249 | 90.00 | 106.03 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 8.262 | 8.503 | 13.121 | 90.00 | 105.05 | 90.00 | -654.088 eV | 1.14% | Download CIF |
| MACE-OFF | P21 (4) | 8.462 | 8.419 | 13.087 | 90.00 | 106.31 | 90.00 | -68613.670 kJ/mol | 0.66% | Download CIF |
| UMA Best | P21 (4) | 8.666 | 8.449 | 13.259 | 90.00 | 106.04 | 90.00 | -652.664 eV | 0.03% | Download CIF |
| GAFF+MACE | P21 (4) | 8.375 | 8.681 | 12.773 | 90.00 | 103.67 | 90.00 | -654.027 eV | 1.84% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 8.429 | 8.554 | 12.803 | 90.00 | 104.50 | 90.00 | -68613.616 kJ/mol | 1.37% | Download CIF |
| GAFF+UMA | P21 (4) | 8.602 | 8.580 | 12.966 | 90.00 | 104.31 | 90.00 | -652.629 eV | 0.90% | 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.