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) | 11.280 | 8.014 | 21.926 | 90.00 | 114.14 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.295 | 7.832 | 21.826 | 90.00 | 115.10 | 90.00 | -1209.196 eV | 0.57% | Download CIF |
| MACE-OFF | P21/c (14) | 10.970 | 7.970 | 21.659 | 90.00 | 113.23 | 90.00 | -147000.133 kJ/mol | 0.84% | Download CIF |
| UMA Best | P21/c (14) | 11.284 | 8.014 | 21.933 | 90.00 | 114.13 | 90.00 | -1205.459 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.503 | 7.850 | 21.635 | 90.00 | 115.99 | 90.00 | -1208.943 eV | 1.06% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.911 | 7.984 | 21.467 | 90.00 | 112.09 | 90.00 | -147000.122 kJ/mol | 1.14% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.200 | 8.046 | 21.107 | 90.00 | 110.27 | 90.00 | -1204.992 eV | 1.17% | 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.