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) | 5.176 | 8.728 | 15.189 | 99.89 | 90.81 | 91.65 | - | - | Download CIF |
| MACE | P-1 (2) | 5.176 | 8.731 | 15.202 | 99.94 | 90.86 | 91.61 | -485.984 eV | 0.03% | Download CIF |
| MACE-OFF | P-1 (2) | 4.997 | 8.568 | 14.897 | 100.20 | 91.08 | 91.21 | -37018.265 kJ/mol | 1.30% | Download CIF |
| UMA Best | P-1 (2) | 5.178 | 8.732 | 15.198 | 99.90 | 90.81 | 91.64 | -485.725 eV | 0.02% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.028 | 8.852 | 15.320 | 79.08 | 89.24 | 88.10 | -485.994 eV | 3.26% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 4.939 | 8.698 | 15.079 | 79.50 | 88.61 | 88.36 | -37018.220 kJ/mol | 3.34% | Download CIF |
| GAFF+UMA | P-1 (2) | 5.095 | 8.820 | 15.253 | 79.70 | 88.98 | 88.32 | -485.705 eV | 2.85% | 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.