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 | Pbca (61) | 7.298 | 27.778 | 12.606 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 6.994 | 28.129 | 12.196 | 90.00 | 90.00 | 90.00 | -1705.154 eV | 1.45% | Download CIF |
| MACE-OFF | Pbca (61) | 6.889 | 27.642 | 12.435 | 90.00 | 90.00 | 90.00 | -221636.722 kJ/mol | 1.24% | Download CIF |
| UMA Best | Pbca (61) | 7.298 | 27.786 | 12.610 | 90.00 | 90.00 | 90.00 | -1702.245 eV | 0.01% | Download CIF |
| GAFF+MACE | Pbca (61) | 7.142 | 27.818 | 12.120 | 90.00 | 90.00 | 90.00 | -1705.083 eV | 1.02% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 7.560 | 26.003 | 12.145 | 90.00 | 90.00 | 90.00 | -221636.170 kJ/mol | 2.27% | Download CIF |
| GAFF+UMA | Pbca (61) | 7.814 | 26.205 | 12.215 | 90.00 | 90.00 | 90.00 | -1701.976 eV | 2.64% | 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.