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) | 7.943 | 23.633 | 4.867 | 90.00 | 104.86 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.772 | 23.418 | 4.829 | 90.00 | 106.30 | 90.00 | -603.055 eV | 0.77% | Download CIF |
| MACE-OFF | P21/c (14) | 7.701 | 22.999 | 4.846 | 90.00 | 103.67 | 90.00 | -76263.436 kJ/mol | 1.14% | Download CIF |
| UMA Best | P21/c (14) | 7.923 | 23.676 | 4.857 | 90.00 | 104.83 | 90.00 | -599.953 eV | 0.11% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.938 | 22.449 | 4.829 | 90.00 | 107.10 | 90.00 | -603.074 eV | 1.18% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.994 | 22.303 | 4.859 | 90.00 | 106.70 | 90.00 | -76263.335 kJ/mol | 1.24% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.110 | 23.397 | 4.775 | 90.00 | 106.97 | 90.00 | -599.816 eV | 1.03% | 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.