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) | 7.604 | 20.049 | 13.788 | 90.00 | 115.63 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.353 | 19.594 | 13.920 | 90.00 | 121.84 | 90.00 | -1309.739 eV | 2.76% | Download CIF |
| MACE-OFF | P21/c (14) | 7.588 | 19.964 | 13.735 | 90.00 | 117.40 | 90.00 | -153277.624 kJ/mol | 0.33% | Download CIF |
| UMA Best | P21/c (14) | 7.626 | 20.079 | 13.823 | 90.00 | 115.66 | 90.00 | -1303.798 eV | 0.12% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.361 | 19.616 | 13.905 | 90.00 | 122.17 | 90.00 | -1309.735 eV | 2.77% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.893 | 20.009 | 13.733 | 90.00 | 121.36 | 90.00 | -153277.643 kJ/mol | 1.26% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.949 | 19.887 | 14.005 | 90.00 | 119.34 | 90.00 | -1303.803 eV | 1.50% | 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.