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) | 10.179 | 5.589 | 16.871 | 90.00 | 106.35 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 10.102 | 5.478 | 16.489 | 90.00 | 106.92 | 90.00 | -602.300 eV | 0.89% | Download CIF |
| MACE-OFF | P21 (4) | 10.116 | 5.436 | 16.442 | 90.00 | 107.34 | 90.00 | -61626.530 kJ/mol | 1.07% | Download CIF |
| UMA Best | P21 (4) | 10.188 | 5.592 | 16.877 | 90.00 | 106.36 | 90.00 | -599.601 eV | 0.03% | Download CIF |
| GAFF+MACE | P21 (4) | 10.086 | 5.680 | 15.559 | 90.00 | 102.51 | 90.00 | -602.144 eV | 2.08% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 10.035 | 5.618 | 15.592 | 90.00 | 104.21 | 90.00 | -61626.480 kJ/mol | 1.79% | Download CIF |
| GAFF+UMA | P21 (4) | 10.217 | 5.761 | 15.914 | 90.00 | 102.65 | 90.00 | -599.495 eV | 1.86% | 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.