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) | 8.608 | 22.803 | 11.655 | 90.00 | 99.76 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.551 | 22.715 | 11.214 | 90.00 | 97.07 | 90.00 | -1559.123 eV | 1.06% | Download CIF |
| MACE-OFF | P21/c (14) | 8.336 | 22.169 | 11.451 | 90.00 | 99.28 | 90.00 | -144232.347 kJ/mol | 1.33% | Download CIF |
| UMA Best | P21/c (14) | 8.610 | 22.807 | 11.657 | 90.00 | 99.76 | 90.00 | -1555.854 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.415 | 22.480 | 11.582 | 90.00 | 97.62 | 90.00 | -1558.838 eV | 0.91% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.377 | 22.303 | 11.734 | 90.00 | 99.25 | 90.00 | -144232.140 kJ/mol | 0.97% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.463 | 22.490 | 11.810 | 90.00 | 99.31 | 90.00 | -1555.783 eV | 0.77% | 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.