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) | 7.934 | 31.048 | 9.441 | 90.00 | 94.96 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.909 | 29.998 | 9.623 | 90.00 | 95.93 | 90.00 | -1567.361 eV | 1.03% | Download CIF |
| MACE-OFF Best | P21/c (14) | 7.935 | 30.914 | 9.339 | 90.00 | 94.88 | 90.00 | -196750.989 kJ/mol | 0.26% | Download CIF |
| UMA | P21/c (14) | 7.994 | 31.109 | 9.527 | 90.00 | 95.52 | 90.00 | -1566.382 eV | 0.36% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.642 | 30.473 | 9.610 | 90.00 | 96.46 | 90.00 | -1567.386 eV | 1.36% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.514 | 31.034 | 9.723 | 90.00 | 96.41 | 90.00 | -196750.727 kJ/mol | 1.52% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.681 | 31.207 | 9.880 | 90.00 | 97.00 | 90.00 | -1565.792 eV | 1.58% | 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.