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) | 6.510 | 11.240 | 23.637 | 90.00 | 99.01 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.292 | 10.798 | 24.325 | 90.00 | 100.36 | 90.00 | -1078.885 eV | 1.82% | Download CIF |
| MACE-OFF | P21/c (14) | 6.350 | 10.912 | 22.919 | 90.00 | 97.19 | 90.00 | -121886.419 kJ/mol | 1.57% | Download CIF |
| UMA Best | P21/c (14) | 6.463 | 11.203 | 23.596 | 90.00 | 98.40 | 90.00 | -1072.609 eV | 0.26% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.276 | 10.785 | 24.533 | 90.00 | 100.96 | 90.00 | -1078.897 eV | 2.08% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.389 | 10.774 | 22.905 | 90.00 | 98.09 | 90.00 | -121886.524 kJ/mol | 1.60% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.467 | 10.999 | 23.658 | 90.00 | 99.13 | 90.00 | -1072.575 eV | 0.49% | 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.