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 | C2/c (15) | 21.429 | 5.043 | 22.145 | 90.00 | 115.60 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 21.506 | 5.010 | 22.115 | 90.00 | 115.88 | 90.00 | -1425.988 eV | 0.22% | Download CIF |
| MACE-OFF | C2/c (15) | 20.626 | 5.073 | 21.676 | 90.00 | 116.74 | 90.00 | -173982.593 kJ/mol | 1.18% | Download CIF |
| UMA Best | C2/c (15) | 21.433 | 5.044 | 22.152 | 90.00 | 115.60 | 90.00 | -1420.976 eV | 0.01% | Download CIF |
| GAFF+MACE | C2/c (15) | 21.205 | 4.765 | 23.815 | 90.00 | 115.13 | 90.00 | -1426.090 eV | 2.39% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 20.185 | 4.894 | 23.342 | 90.00 | 114.39 | 90.00 | -173981.388 kJ/mol | 2.47% | Download CIF |
| GAFF+UMA | C2/c (15) | 20.872 | 4.888 | 23.768 | 90.00 | 115.61 | 90.00 | -1420.609 eV | 2.17% | 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.