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) | 8.510 | 17.060 | 16.460 | 90.00 | 91.90 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.268 | 16.514 | 17.033 | 90.00 | 94.20 | 90.00 | -1540.991 eV | 1.80% | Download CIF |
| MACE-OFF | P21/c (14) | 8.557 | 16.825 | 15.834 | 90.00 | 91.63 | 90.00 | -167985.158 kJ/mol | 0.98% | Download CIF |
| UMA Best | P21/c (14) | 8.499 | 17.032 | 16.252 | 90.00 | 91.91 | 90.00 | -1535.483 eV | 0.26% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.109 | 15.907 | 17.250 | 90.00 | 94.42 | 90.00 | -1541.932 eV | 2.94% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.248 | 17.062 | 15.922 | 90.00 | 91.00 | 90.00 | -167985.085 kJ/mol | 1.14% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.413 | 16.558 | 16.648 | 90.00 | 90.67 | 90.00 | -1534.806 eV | 0.99% | 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.