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) | 12.288 | 4.878 | 15.742 | 90.00 | 100.81 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.161 | 4.773 | 15.120 | 90.00 | 100.62 | 90.00 | -637.406 eV | 1.21% | Download CIF |
| MACE-OFF | P21/c (14) | 12.334 | 4.523 | 15.660 | 90.00 | 102.58 | 90.00 | -74077.160 kJ/mol | 1.53% | Download CIF |
| UMA Best | P21/c (14) | 12.238 | 4.848 | 15.666 | 90.00 | 100.87 | 90.00 | -635.419 eV | 0.26% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.541 | 4.666 | 15.470 | 90.00 | 101.40 | 90.00 | -637.062 eV | 1.41% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.466 | 4.367 | 16.345 | 90.00 | 104.15 | 90.00 | -74077.132 kJ/mol | 2.94% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.369 | 4.613 | 16.334 | 90.00 | 102.11 | 90.00 | -635.333 eV | 1.76% | 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.