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) | 7.911 | 5.558 | 30.665 | 90.00 | 94.54 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.598 | 5.106 | 30.907 | 90.00 | 91.05 | 90.00 | -989.689 eV | 3.26% | Download CIF |
| MACE-OFF Best | P21/c (14) | 7.860 | 5.516 | 30.435 | 90.00 | 94.22 | 90.00 | -113466.765 kJ/mol | 0.39% | Download CIF |
| UMA | P21/c (14) | 7.996 | 5.615 | 30.971 | 90.00 | 94.53 | 90.00 | -986.040 eV | 0.52% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.533 | 5.115 | 31.040 | 90.00 | 92.15 | 90.00 | -989.676 eV | 3.06% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.619 | 5.614 | 30.637 | 90.00 | 91.97 | 90.00 | -113466.738 kJ/mol | 1.03% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.823 | 5.751 | 31.080 | 90.00 | 92.93 | 90.00 | -986.005 eV | 1.14% | 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.