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) | 13.988 | 7.945 | 9.534 | 90.00 | 99.79 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.868 | 7.944 | 9.541 | 90.00 | 99.30 | 90.00 | -709.415 eV | 0.20% | Download CIF |
| MACE-OFF | P21/c (14) | 13.881 | 7.767 | 9.250 | 90.00 | 99.78 | 90.00 | -73091.048 kJ/mol | 1.00% | Download CIF |
| UMA Best | P21/c (14) | 14.008 | 7.953 | 9.540 | 90.00 | 99.79 | 90.00 | -706.998 eV | 0.05% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.560 | 8.016 | 9.629 | 90.00 | 97.50 | 90.00 | -709.539 eV | 1.03% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.968 | 7.810 | 9.081 | 90.00 | 98.30 | 90.00 | -73091.052 kJ/mol | 1.24% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.117 | 8.023 | 9.323 | 90.00 | 97.44 | 90.00 | -706.951 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.