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) | 5.353 | 10.872 | 17.725 | 90.00 | 96.16 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.381 | 10.615 | 17.680 | 90.00 | 95.49 | 90.00 | -630.338 eV | 0.58% | Download CIF |
| MACE-OFF | P21/c (14) | 5.556 | 10.534 | 16.475 | 90.00 | 97.73 | 90.00 | -90336.913 kJ/mol | 2.47% | Download CIF |
| UMA Best | P21/c (14) | 5.357 | 10.884 | 17.735 | 90.00 | 96.20 | 90.00 | -628.460 eV | 0.04% | Download CIF |
| GAFF+MACE | P21/c (14) | 3.972 | 10.570 | 23.850 | 90.00 | 90.96 | 90.00 | -630.395 eV | 11.00% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.445 | 10.684 | 16.738 | 90.00 | 97.37 | 90.00 | -90336.812 kJ/mol | 1.61% | Download CIF |
| GAFF+UMA | P21/c (14) | 4.274 | 10.825 | 22.497 | 90.00 | 96.28 | 90.00 | -628.311 eV | 7.93% | 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.