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) | 7.177 | 15.793 | 10.790 | 90.00 | 101.80 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.455 | 15.423 | 10.755 | 90.00 | 101.86 | 90.00 | -812.478 eV | 1.09% | Download CIF |
| MACE-OFF | P21/c (14) | 7.060 | 15.718 | 10.559 | 90.00 | 99.44 | 90.00 | -89082.145 kJ/mol | 0.93% | Download CIF |
| UMA Best | P21/c (14) | 7.180 | 15.808 | 10.801 | 90.00 | 101.79 | 90.00 | -809.509 eV | 0.04% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.498 | 15.363 | 10.765 | 90.00 | 101.04 | 90.00 | -812.476 eV | 1.31% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.989 | 15.621 | 10.721 | 90.00 | 99.62 | 90.00 | -89082.084 kJ/mol | 0.93% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.199 | 15.662 | 10.855 | 90.00 | 100.41 | 90.00 | -809.388 eV | 0.42% | 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.