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) | 7.484 | 14.130 | 17.913 | 90.00 | 108.27 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.410 | 13.806 | 17.369 | 90.00 | 107.08 | 90.00 | -1237.260 eV | 1.16% | Download CIF |
| MACE-OFF | P21/c (14) | 7.388 | 14.045 | 17.703 | 90.00 | 109.60 | 90.00 | -132893.654 kJ/mol | 0.63% | Download CIF |
| UMA Best | P21/c (14) | 7.488 | 14.137 | 17.923 | 90.00 | 108.26 | 90.00 | -1231.639 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.381 | 14.247 | 16.951 | 90.00 | 112.49 | 90.00 | -1237.472 eV | 1.65% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.452 | 14.352 | 17.421 | 90.00 | 112.23 | 90.00 | -132893.599 kJ/mol | 1.16% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.662 | 14.895 | 17.651 | 90.00 | 114.58 | 90.00 | -1230.998 eV | 2.13% | 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.