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) | 5.283 | 21.516 | 12.628 | 90.00 | 97.84 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.039 | 21.281 | 12.674 | 90.00 | 100.33 | 90.00 | -919.835 eV | 1.24% | Download CIF |
| MACE-OFF | P21/c (14) | 4.993 | 21.231 | 12.553 | 90.00 | 97.84 | 90.00 | -122277.530 kJ/mol | 1.24% | Download CIF |
| UMA Best | P21/c (14) | 5.284 | 21.530 | 12.635 | 90.00 | 97.84 | 90.00 | -917.613 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.048 | 21.424 | 12.620 | 90.00 | 100.17 | 90.00 | -919.789 eV | 1.04% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.008 | 21.143 | 12.600 | 90.00 | 97.39 | 90.00 | -122277.459 kJ/mol | 1.23% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.225 | 21.568 | 12.899 | 90.00 | 97.50 | 90.00 | -917.481 eV | 0.61% | 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.