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 | P-1 (2) | 6.340 | 8.971 | 12.588 | 70.08 | 83.00 | 80.45 | - | - | Download CIF |
| MACE | P-1 (2) | 6.121 | 9.128 | 12.186 | 69.56 | 80.61 | 79.73 | -448.802 eV | 1.73% | Download CIF |
| MACE-OFF | P-1 (2) | 6.033 | 9.452 | 11.561 | 67.81 | 86.61 | 82.60 | -49840.775 kJ/mol | 3.81% | Download CIF |
| UMA Best | P-1 (2) | 6.343 | 8.976 | 12.590 | 70.15 | 83.04 | 80.50 | -446.464 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.198 | 9.193 | 11.961 | 70.90 | 80.52 | 78.08 | -448.771 eV | 2.14% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.998 | 9.427 | 11.618 | 67.88 | 86.18 | 83.36 | -49840.778 kJ/mol | 3.80% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.180 | 8.888 | 12.484 | 70.27 | 84.26 | 82.67 | -446.489 eV | 1.05% | 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.