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) | 10.551 | 8.139 | 18.581 | 90.00 | 117.02 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.464 | 8.150 | 17.503 | 90.00 | 115.07 | 90.00 | -943.079 eV | 1.31% | Download CIF |
| MACE-OFF | P21/c (14) | 10.452 | 7.920 | 18.133 | 90.00 | 117.65 | 90.00 | -87712.635 kJ/mol | 1.06% | Download CIF |
| UMA Best | P21/c (14) | 10.525 | 8.107 | 18.231 | 90.00 | 116.88 | 90.00 | -939.614 eV | 0.43% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.772 | 8.079 | 17.401 | 90.00 | 117.73 | 90.00 | -942.555 eV | 1.59% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.785 | 7.841 | 18.147 | 90.00 | 119.83 | 90.00 | -87712.438 kJ/mol | 1.63% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.628 | 8.022 | 18.053 | 90.00 | 117.13 | 90.00 | -939.325 eV | 0.85% | 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.