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) | 13.333 | 9.812 | 11.845 | 90.00 | 114.59 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.583 | 9.240 | 11.598 | 90.00 | 114.75 | 90.00 | -957.786 eV | 1.65% | Download CIF |
| MACE-OFF | P21/c (14) | 12.617 | 9.597 | 11.444 | 90.00 | 111.93 | 90.00 | -95335.189 kJ/mol | 2.07% | Download CIF |
| UMA Best | P21/c (14) | 13.297 | 9.758 | 11.837 | 90.00 | 114.37 | 90.00 | -952.798 eV | 0.17% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.295 | 9.120 | 12.540 | 90.00 | 117.54 | 90.00 | -957.533 eV | 2.47% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.593 | 9.408 | 12.195 | 90.00 | 116.10 | 90.00 | -95335.083 kJ/mol | 2.24% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.132 | 9.447 | 12.593 | 90.00 | 118.01 | 90.00 | -952.725 eV | 2.24% | 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.