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) | 14.111 | 7.567 | 18.959 | 90.00 | 127.18 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.067 | 7.644 | 18.553 | 90.00 | 127.81 | 90.00 | -1090.931 eV | 0.64% | Download CIF |
| MACE-OFF | P21/c (14) | 13.724 | 7.230 | 18.960 | 90.00 | 126.57 | 90.00 | -128234.840 kJ/mol | 1.26% | Download CIF |
| UMA Best | P21/c (14) | 14.114 | 7.570 | 18.974 | 90.00 | 127.16 | 90.00 | -1087.132 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.793 | 7.759 | 18.802 | 90.00 | 128.56 | 90.00 | -1090.881 eV | 1.07% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.456 | 7.487 | 18.892 | 90.00 | 126.48 | 90.00 | -128234.654 kJ/mol | 1.07% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.628 | 7.852 | 19.113 | 90.00 | 127.19 | 90.00 | -1087.021 eV | 1.33% | 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.