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) | 15.574 | 10.726 | 8.111 | 90.00 | 96.56 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 16.153 | 11.240 | 7.060 | 90.00 | 99.83 | 90.00 | -893.322 eV | 3.88% | Download CIF |
| MACE-OFF | P21/c (14) | 15.617 | 10.860 | 7.482 | 90.00 | 95.91 | 90.00 | -107327.632 kJ/mol | 1.61% | Download CIF |
| UMA Best | P21/c (14) | 15.581 | 10.735 | 8.112 | 90.00 | 96.54 | 90.00 | -891.748 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 16.129 | 11.280 | 7.048 | 90.00 | 99.97 | 90.00 | -893.333 eV | 3.95% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.931 | 10.852 | 7.874 | 90.00 | 93.50 | 90.00 | -107327.532 kJ/mol | 1.65% | Download CIF |
| GAFF+UMA | P21/c (14) | 15.069 | 10.811 | 8.140 | 90.00 | 94.80 | 90.00 | -891.684 eV | 0.90% | 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.