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) | 8.735 | 9.145 | 10.793 | 74.93 | 71.37 | 68.12 | - | - | Download CIF |
| MACE | P-1 (2) | 8.621 | 8.769 | 10.777 | 75.04 | 73.91 | 70.14 | -486.255 eV | 1.36% | Download CIF |
| MACE-OFF | P-1 (2) | 8.365 | 8.996 | 10.544 | 74.44 | 71.20 | 67.74 | -49962.886 kJ/mol | 1.46% | Download CIF |
| UMA Best | P-1 (2) | 8.740 | 9.152 | 10.806 | 74.88 | 71.42 | 68.11 | -485.531 eV | 0.05% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.743 | 9.060 | 10.773 | 70.72 | 70.17 | 66.64 | -485.980 eV | 0.84% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.381 | 9.079 | 10.633 | 71.18 | 71.09 | 65.49 | -49962.847 kJ/mol | 1.66% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.674 | 9.179 | 10.843 | 71.90 | 70.11 | 65.96 | -485.503 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.