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/c (14) | 10.157 | 12.889 | 15.852 | 90.00 | 100.65 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.757 | 12.779 | 14.543 | 90.00 | 105.01 | 90.00 | -1279.214 eV | 2.58% | Download CIF |
| MACE-OFF | P21/c (14) | 10.101 | 12.400 | 15.200 | 90.00 | 102.42 | 90.00 | -136638.901 kJ/mol | 1.57% | Download CIF |
| UMA Best | P21/c (14) | 10.165 | 12.883 | 15.853 | 90.00 | 101.31 | 90.00 | -1273.453 eV | 0.08% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.717 | 12.637 | 15.232 | 90.00 | 102.32 | 90.00 | -1277.756 eV | 1.85% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.054 | 12.459 | 15.343 | 90.00 | 102.23 | 90.00 | -136638.830 kJ/mol | 1.41% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.109 | 12.792 | 15.664 | 90.00 | 101.37 | 90.00 | -1273.397 eV | 0.47% | 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.