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) | 7.005 | 9.105 | 16.371 | 90.00 | 93.84 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 6.635 | 9.033 | 16.219 | 90.00 | 90.61 | 90.00 | -709.272 eV | 1.47% | Download CIF |
| MACE-OFF | P21 (4) | 6.932 | 8.895 | 16.068 | 90.00 | 93.49 | 90.00 | -87196.819 kJ/mol | 0.90% | Download CIF |
| UMA Best | P21 (4) | 7.009 | 9.111 | 16.384 | 90.00 | 93.81 | 90.00 | -705.423 eV | 0.04% | Download CIF |
| GAFF+MACE | P21 (4) | 6.772 | 9.246 | 15.993 | 90.00 | 92.34 | 90.00 | -709.268 eV | 1.34% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 6.965 | 8.852 | 15.995 | 90.00 | 92.50 | 90.00 | -87196.824 kJ/mol | 1.07% | Download CIF |
| GAFF+UMA | P21 (4) | 7.101 | 9.229 | 16.159 | 90.00 | 91.56 | 90.00 | -705.362 eV | 0.88% | 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.