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) | 16.611 | 11.519 | 9.851 | 90.00 | 99.39 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 15.488 | 11.620 | 9.876 | 90.00 | 100.29 | 90.00 | -1264.332 eV | 1.40% | Download CIF |
| MACE-OFF | P21/c (14) | 16.202 | 11.272 | 9.611 | 90.00 | 99.69 | 90.00 | -149574.284 kJ/mol | 1.20% | Download CIF |
| UMA Best | P21/c (14) | 16.632 | 11.503 | 9.833 | 90.00 | 99.60 | 90.00 | -1255.673 eV | 0.09% | Download CIF |
| GAFF+MACE | P21/c (14) | 15.470 | 11.620 | 9.895 | 90.00 | 100.99 | 90.00 | -1264.345 eV | 1.51% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 16.317 | 11.422 | 9.499 | 90.00 | 101.42 | 90.00 | -149574.221 kJ/mol | 1.22% | Download CIF |
| GAFF+UMA | P21/c (14) | 16.525 | 11.749 | 9.684 | 90.00 | 101.07 | 90.00 | -1255.625 eV | 0.86% | 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.