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) | 10.801 | 21.789 | 6.996 | 90.00 | 94.71 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.716 | 21.300 | 6.852 | 90.00 | 95.58 | 90.00 | -1070.933 eV | 0.93% | Download CIF |
| MACE-OFF | P21/c (14) | 10.638 | 21.120 | 6.745 | 90.00 | 92.51 | 90.00 | -114688.914 kJ/mol | 1.57% | Download CIF |
| UMA Best | P21/c (14) | 10.805 | 21.795 | 6.996 | 90.00 | 94.69 | 90.00 | -1066.947 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.877 | 21.140 | 6.856 | 90.00 | 97.40 | 90.00 | -1070.955 eV | 1.20% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.927 | 21.096 | 6.691 | 90.00 | 93.66 | 90.00 | -114688.737 kJ/mol | 1.55% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.755 | 21.795 | 6.905 | 90.00 | 93.87 | 90.00 | -1066.909 eV | 0.37% | 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.