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) | 8.124 | 16.606 | 7.179 | 90.00 | 113.24 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 8.274 | 16.372 | 7.313 | 90.00 | 112.20 | 90.00 | -571.079 eV | 0.95% | Download CIF |
| MACE-OFF | P21/c (14) | 8.138 | 15.863 | 7.390 | 90.00 | 111.67 | 90.00 | -86530.471 kJ/mol | 1.41% | Download CIF |
| UMA | P21/c (14) | 8.389 | 16.364 | 7.396 | 90.00 | 113.03 | 90.00 | -566.851 eV | 1.31% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.779 | 16.155 | 6.881 | 90.00 | 104.00 | 90.00 | -570.982 eV | 3.34% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.826 | 15.374 | 9.501 | 90.00 | 120.33 | 90.00 | -86528.669 kJ/mol | 9.95% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.701 | 16.540 | 7.399 | 90.00 | 115.11 | 90.00 | -566.245 eV | 1.93% | 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.