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) | 9.665 | 5.092 | 14.920 | 90.00 | 106.16 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.346 | 4.971 | 14.638 | 90.00 | 108.94 | 90.00 | -461.501 eV | 1.52% | Download CIF |
| MACE-OFF | P21/c (14) | 9.344 | 5.017 | 14.980 | 90.00 | 108.01 | 90.00 | -68111.179 kJ/mol | 1.04% | Download CIF |
| UMA Best | P21/c (14) | 9.663 | 5.094 | 14.893 | 90.00 | 105.97 | 90.00 | -459.746 eV | 0.06% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.689 | 5.228 | 14.733 | 90.00 | 105.32 | 90.00 | -461.463 eV | 2.42% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.014 | 5.779 | 15.091 | 90.00 | 101.23 | 90.00 | -68111.136 kJ/mol | 5.75% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.386 | 5.741 | 15.175 | 90.00 | 100.22 | 90.00 | -459.697 eV | 5.17% | 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.