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 | P21 (4) | 10.509 | 13.970 | 10.942 | 90.00 | 103.00 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 10.453 | 13.387 | 10.669 | 90.00 | 103.74 | 90.00 | -1049.063 eV | 1.27% | Download CIF |
| MACE-OFF | P21 (4) | 10.248 | 13.361 | 10.752 | 90.00 | 101.28 | 90.00 | -120484.208 kJ/mol | 1.59% | Download CIF |
| UMA Best | P21 (4) | 10.440 | 13.847 | 10.855 | 90.00 | 102.21 | 90.00 | -1044.466 eV | 0.46% | Download CIF |
| GAFF+MACE | P21 (4) | 10.550 | 13.135 | 10.767 | 90.00 | 104.72 | 90.00 | -1049.085 eV | 1.49% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 10.217 | 13.350 | 10.722 | 90.00 | 100.95 | 90.00 | -120484.213 kJ/mol | 1.73% | Download CIF |
| GAFF+UMA | P21 (4) | 10.357 | 13.767 | 10.854 | 90.00 | 100.95 | 90.00 | -1044.400 eV | 0.81% | 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.