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) | 21.390 | 12.501 | 9.957 | 90.00 | 95.08 | 90.00 | - | - | Download CIF |
| MACE Best | C2/c (15) | 21.390 | 12.501 | 9.957 | 90.00 | 95.08 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | C2/c (15) | 20.406 | 12.305 | 9.669 | 90.00 | 96.44 | 90.00 | -270284.263 kJ/mol | 1.64% | Download CIF |
| UMA | C2/c (15) | 21.393 | 12.503 | 9.959 | 90.00 | 95.09 | 90.00 | -1611.203 eV | 0.01% | Download CIF |
| GAFF+MACE | C2/c (15) | 21.390 | 12.501 | 9.957 | 90.00 | 95.08 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 20.459 | 12.297 | 9.687 | 90.00 | 96.37 | 90.00 | -270284.223 kJ/mol | 1.57% | Download CIF |
| GAFF+UMA | C2/c (15) | 21.404 | 12.426 | 9.930 | 90.00 | 95.67 | 90.00 | -1611.168 eV | 0.21% | 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.