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/c (14) | 5.393 | 5.136 | 24.702 | 90.00 | 96.95 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.419 | 5.188 | 24.463 | 90.00 | 95.85 | 90.00 | -464.692 eV | 0.51% | Download CIF |
| MACE-OFF Best | P21/c (14) | 5.395 | 5.124 | 24.707 | 90.00 | 97.52 | 90.00 | -68115.453 kJ/mol | 0.10% | Download CIF |
| UMA | P21/c (14) | 5.368 | 5.129 | 24.641 | 90.00 | 96.99 | 90.00 | -463.068 eV | 0.14% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.409 | 5.377 | 23.734 | 90.00 | 95.78 | 90.00 | -464.706 eV | 1.59% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.340 | 5.186 | 24.668 | 90.00 | 99.70 | 90.00 | -68115.464 kJ/mol | 0.60% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.267 | 5.490 | 23.603 | 90.00 | 99.33 | 90.00 | -463.046 eV | 2.50% | 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.