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) | 3.888 | 11.594 | 18.047 | 90.00 | 96.49 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 3.982 | 11.079 | 18.072 | 90.00 | 101.97 | 90.00 | -544.293 eV | 1.68% | Download CIF |
| MACE-OFF | P21/c (14) | 3.795 | 11.554 | 18.033 | 90.00 | 94.55 | 90.00 | -70226.672 kJ/mol | 0.65% | Download CIF |
| UMA Best | P21/c (14) | 3.959 | 11.717 | 18.187 | 90.00 | 96.78 | 90.00 | -544.587 eV | 0.64% | Download CIF |
| GAFF+MACE | P21/c (14) | 4.142 | 11.432 | 17.186 | 90.00 | 100.96 | 90.00 | -543.711 eV | 2.53% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 3.829 | 12.328 | 16.991 | 90.00 | 95.16 | 90.00 | -70226.428 kJ/mol | 2.41% | Download CIF |
| GAFF+UMA | P21/c (14) | 4.111 | 12.441 | 16.780 | 90.00 | 96.95 | 90.00 | -544.405 eV | 3.39% | 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.