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) | 11.031 | 6.127 | 17.040 | 90.00 | 107.35 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 10.926 | 6.052 | 16.915 | 90.00 | 107.40 | 90.00 | -705.541 eV | 0.49% | Download CIF |
| MACE-OFF | P21 (4) | 10.843 | 5.929 | 16.635 | 90.00 | 106.62 | 90.00 | -87105.499 kJ/mol | 1.29% | Download CIF |
| UMA Best | P21 (4) | 11.037 | 6.113 | 17.006 | 90.00 | 107.26 | 90.00 | -702.450 eV | 0.09% | Download CIF |
| GAFF+MACE | P21 (4) | 10.819 | 5.966 | 16.945 | 90.00 | 106.94 | 90.00 | -705.521 eV | 0.89% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 10.752 | 5.879 | 16.594 | 90.00 | 106.45 | 90.00 | -87105.510 kJ/mol | 1.61% | Download CIF |
| GAFF+UMA | P21 (4) | 11.080 | 6.025 | 16.874 | 90.00 | 107.85 | 90.00 | -702.380 eV | 0.56% | 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.