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) | 7.957 | 13.480 | 8.646 | 90.00 | 93.35 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.771 | 14.767 | 8.589 | 90.00 | 96.36 | 90.00 | -638.834 eV | 2.37% | Download CIF |
| MACE-OFF | P21/c (14) | 7.977 | 14.168 | 8.074 | 90.00 | 94.55 | 90.00 | -90767.142 kJ/mol | 2.10% | Download CIF |
| UMA Best | P21/c (14) | 7.971 | 13.540 | 8.654 | 90.00 | 93.48 | 90.00 | -636.670 eV | 0.13% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.461 | 15.352 | 8.559 | 90.00 | 96.10 | 90.00 | -638.925 eV | 3.77% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.294 | 14.574 | 8.358 | 90.00 | 95.11 | 90.00 | -90767.473 kJ/mol | 3.46% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.521 | 14.211 | 8.712 | 90.00 | 91.50 | 90.00 | -636.618 eV | 2.12% | 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.