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) | 8.957 | 13.104 | 11.292 | 90.00 | 129.05 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.774 | 12.905 | 11.118 | 90.00 | 127.43 | 90.00 | -696.764 eV | 1.00% | Download CIF |
| MACE-OFF | P21/c (14) | 8.298 | 12.668 | 10.744 | 90.00 | 123.76 | 90.00 | -80252.747 kJ/mol | 3.08% | Download CIF |
| UMA Best | P21/c (14) | 8.944 | 13.088 | 11.276 | 90.00 | 129.07 | 90.00 | -693.725 eV | 0.07% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.897 | 12.283 | 11.118 | 90.00 | 117.51 | 90.00 | -695.362 eV | 4.34% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.272 | 12.125 | 11.119 | 90.00 | 116.23 | 90.00 | -80251.519 kJ/mol | 3.96% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.391 | 12.694 | 11.366 | 90.00 | 117.67 | 90.00 | -691.563 eV | 2.74% | 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.