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 (4) | 3.742 | 8.497 | 20.448 | 90.00 | 90.60 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 3.906 | 8.158 | 21.672 | 90.00 | 93.93 | 90.00 | -444.315 eV | 2.70% | Download CIF |
| MACE-OFF | P21 (4) | 3.810 | 8.261 | 20.555 | 90.00 | 90.33 | 90.00 | -61707.669 kJ/mol | 0.88% | Download CIF |
| UMA Best | P21 (4) | 3.788 | 8.510 | 20.517 | 90.00 | 90.45 | 90.00 | -442.459 eV | 0.30% | Download CIF |
| GAFF+MACE | P21 (4) | 3.907 | 8.158 | 21.665 | 90.00 | 94.02 | 90.00 | -444.314 eV | 2.71% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 3.826 | 8.293 | 20.362 | 90.00 | 91.77 | 90.00 | -61707.663 kJ/mol | 0.95% | Download CIF |
| GAFF+UMA | P21 (4) | 3.831 | 8.624 | 20.150 | 90.00 | 91.83 | 90.00 | -442.444 eV | 1.00% | 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.