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) | 3.690 | 7.180 | 31.534 | 90.00 | 95.38 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 3.669 | 7.111 | 31.161 | 90.00 | 95.73 | 90.00 | -565.899 eV | 0.48% | Download CIF |
| MACE-OFF | P21/c (14) | 3.657 | 7.229 | 31.759 | 90.00 | 96.58 | 90.00 | -76545.955 kJ/mol | 0.49% | Download CIF |
| UMA Best | P21/c (14) | 3.688 | 7.169 | 31.469 | 90.00 | 95.55 | 90.00 | -563.672 eV | 0.08% | Download CIF |
| GAFF+MACE | P21/c (14) | 3.662 | 7.095 | 31.042 | 90.00 | 96.65 | 90.00 | -565.895 eV | 0.70% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 3.643 | 7.165 | 31.956 | 90.00 | 94.80 | 90.00 | -76545.957 kJ/mol | 0.52% | Download CIF |
| GAFF+UMA | P21/c (14) | 3.687 | 7.134 | 31.508 | 90.00 | 96.07 | 90.00 | -563.667 eV | 0.20% | 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.