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 (5) | 23.200 | 10.273 | 9.406 | 90.00 | 104.71 | 90.00 | - | - | Download CIF |
| MACE | C2 (5) | 22.502 | 9.816 | 9.613 | 90.00 | 106.35 | 90.00 | -1434.791 eV | 1.76% | Download CIF |
| MACE-OFF | C2 (5) | 22.920 | 10.035 | 9.152 | 90.00 | 104.69 | 90.00 | -164441.877 kJ/mol | 1.04% | Download CIF |
| UMA Best | C2 (5) | 23.207 | 10.275 | 9.408 | 90.00 | 104.72 | 90.00 | -1427.552 eV | 0.01% | Download CIF |
| GAFF+MACE | C2 (5) | 22.255 | 9.811 | 9.649 | 90.00 | 106.30 | 90.00 | -1434.766 eV | 2.01% | Download CIF |
| GAFF+MACE-OFF | C2 (5) | 22.882 | 10.016 | 9.170 | 90.00 | 104.57 | 90.00 | -164441.877 kJ/mol | 1.08% | Download CIF |
| GAFF+UMA | C2 (5) | 23.222 | 10.311 | 9.275 | 90.00 | 104.60 | 90.00 | -1427.513 eV | 0.32% | 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.