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) | 6.888 | 20.844 | 8.255 | 90.00 | 90.03 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.777 | 20.642 | 8.040 | 90.00 | 90.03 | 90.00 | -802.465 eV | 0.87% | Download CIF |
| MACE-OFF | P21/c (14) | 6.830 | 20.697 | 8.222 | 90.00 | 90.28 | 90.00 | -111542.817 kJ/mol | 0.35% | Download CIF |
| UMA Best | P21/c (14) | 6.892 | 20.852 | 8.260 | 90.00 | 90.03 | 90.00 | -800.136 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.747 | 20.528 | 8.080 | 90.00 | 90.51 | 90.00 | -802.446 eV | 0.99% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.804 | 20.732 | 8.238 | 90.00 | 91.65 | 90.00 | -111542.778 kJ/mol | 0.48% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.878 | 21.075 | 8.242 | 90.00 | 91.18 | 90.00 | -800.124 eV | 0.34% | 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.