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) | 9.089 | 6.282 | 17.463 | 90.00 | 98.90 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 8.770 | 6.215 | 16.988 | 90.00 | 98.44 | 90.00 | -688.773 eV | 1.26% | Download CIF |
| MACE-OFF | P21 (4) | 8.908 | 6.116 | 17.137 | 90.00 | 98.08 | 90.00 | -67985.168 kJ/mol | 1.16% | Download CIF |
| UMA Best | P21 (4) | 9.083 | 6.279 | 17.452 | 90.00 | 98.94 | 90.00 | -684.892 eV | 0.03% | Download CIF |
| GAFF+MACE | P21 (4) | 8.726 | 6.255 | 16.818 | 90.00 | 96.36 | 90.00 | -688.776 eV | 1.59% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 8.857 | 6.176 | 16.936 | 90.00 | 95.80 | 90.00 | -67985.152 kJ/mol | 1.50% | Download CIF |
| GAFF+UMA | P21 (4) | 8.954 | 6.300 | 17.224 | 90.00 | 96.25 | 90.00 | -684.832 eV | 0.77% | 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.