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 | Cc (9) | 9.280 | 16.682 | 9.397 | 90.00 | 102.38 | 90.00 | - | - | Download CIF |
| MACE | Cc (9) | 10.556 | 16.950 | 8.357 | 90.00 | 98.58 | 90.00 | -958.165 eV | 4.76% | Download CIF |
| MACE-OFF | Cc (9) | 8.988 | 16.129 | 9.225 | 90.00 | 102.85 | 90.00 | -103960.363 kJ/mol | 1.43% | Download CIF |
| UMA Best | Cc (9) | 9.256 | 16.551 | 9.288 | 90.00 | 101.49 | 90.00 | -953.883 eV | 0.45% | Download CIF |
| GAFF+MACE | Cc (9) | 10.103 | 16.680 | 8.647 | 90.00 | 99.43 | 90.00 | -957.880 eV | 3.08% | Download CIF |
| GAFF+MACE-OFF | Cc (9) | 8.868 | 16.631 | 9.270 | 90.00 | 102.62 | 90.00 | -103960.223 kJ/mol | 1.04% | Download CIF |
| GAFF+UMA | Cc (9) | 9.142 | 16.990 | 9.259 | 90.00 | 101.87 | 90.00 | -953.757 eV | 0.85% | 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.