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) | 6.827 | 15.567 | 9.562 | 90.00 | 107.81 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.131 | 13.920 | 10.131 | 90.00 | 117.16 | 90.00 | -603.098 eV | 4.36% | Download CIF |
| MACE-OFF | P21/c (14) | 6.832 | 14.960 | 9.322 | 90.00 | 107.83 | 90.00 | -82561.124 kJ/mol | 1.08% | Download CIF |
| UMA Best | P21/c (14) | 6.802 | 15.511 | 9.560 | 90.00 | 107.96 | 90.00 | -599.213 eV | 0.14% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.117 | 13.905 | 10.138 | 90.00 | 117.20 | 90.00 | -603.100 eV | 4.36% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.011 | 14.454 | 9.411 | 90.00 | 109.37 | 90.00 | -82561.144 kJ/mol | 2.05% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.871 | 15.128 | 9.609 | 90.00 | 109.09 | 90.00 | -599.150 eV | 0.78% | 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.