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) | 8.592 | 6.070 | 14.854 | 90.00 | 123.88 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.581 | 6.083 | 14.821 | 90.00 | 124.35 | 90.00 | -422.823 eV | 0.14% | Download CIF |
| MACE-OFF | P21/c (14) | 8.233 | 6.104 | 14.036 | 90.00 | 121.77 | 90.00 | -53605.524 kJ/mol | 1.90% | Download CIF |
| UMA Best | P21/c (14) | 8.584 | 6.070 | 14.862 | 90.00 | 124.02 | 90.00 | -420.853 eV | 0.04% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.626 | 6.150 | 14.633 | 90.00 | 124.75 | 90.00 | -422.831 eV | 0.61% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.046 | 6.143 | 14.118 | 90.00 | 120.73 | 90.00 | -53605.533 kJ/mol | 2.38% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.294 | 6.072 | 15.122 | 90.00 | 122.58 | 90.00 | -420.853 eV | 1.01% | 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.