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) | 8.547 | 9.176 | 11.166 | 90.00 | 102.24 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 8.743 | 8.178 | 10.910 | 90.00 | 98.60 | 90.00 | -563.151 eV | 2.91% | Download CIF |
| MACE-OFF | P21 (4) | 8.210 | 9.010 | 10.436 | 90.00 | 102.54 | 90.00 | -55466.159 kJ/mol | 2.08% | Download CIF |
| UMA Best | P21 (4) | 8.483 | 9.165 | 11.047 | 90.00 | 102.15 | 90.00 | -560.791 eV | 0.33% | Download CIF |
| GAFF+MACE | P21 (4) | 8.446 | 8.471 | 11.079 | 90.00 | 99.42 | 90.00 | -563.006 eV | 1.87% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 8.228 | 8.894 | 10.626 | 90.00 | 102.00 | 90.00 | -55466.085 kJ/mol | 1.96% | Download CIF |
| GAFF+UMA | P21 (4) | 8.399 | 9.100 | 10.892 | 90.00 | 102.51 | 90.00 | -560.736 eV | 0.86% | 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.