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 (4) | 4.981 | 14.036 | 11.329 | 90.00 | 94.45 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 4.959 | 13.654 | 11.017 | 90.00 | 93.27 | 90.00 | -527.949 eV | 1.09% | Download CIF |
| MACE-OFF | P21 (4) | 4.940 | 13.880 | 11.201 | 90.00 | 94.29 | 90.00 | -61092.044 kJ/mol | 0.53% | Download CIF |
| UMA Best | P21 (4) | 4.986 | 14.051 | 11.343 | 90.00 | 94.43 | 90.00 | -526.271 eV | 0.06% | Download CIF |
| GAFF+MACE | P21 (4) | 4.970 | 13.534 | 11.117 | 90.00 | 92.23 | 90.00 | -527.945 eV | 1.15% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 4.919 | 13.798 | 11.239 | 90.00 | 93.96 | 90.00 | -61092.042 kJ/mol | 0.67% | Download CIF |
| GAFF+UMA | P21 (4) | 4.943 | 13.936 | 11.613 | 90.00 | 93.58 | 90.00 | -526.261 eV | 0.75% | 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.