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) | 8.778 | 17.984 | 10.136 | 90.00 | 118.68 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.460 | 18.124 | 9.797 | 90.00 | 115.77 | 90.00 | -911.255 eV | 1.56% | Download CIF |
| MACE-OFF | P21/c (14) | 8.790 | 18.015 | 9.794 | 90.00 | 119.43 | 90.00 | -129119.704 kJ/mol | 0.68% | Download CIF |
| UMA Best | P21/c (14) | 8.881 | 18.115 | 10.150 | 90.00 | 118.19 | 90.00 | -904.274 eV | 0.38% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.793 | 16.389 | 10.696 | 90.00 | 123.60 | 90.00 | -911.645 eV | 2.88% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.776 | 17.326 | 10.253 | 90.00 | 119.33 | 90.00 | -129119.495 kJ/mol | 0.86% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.930 | 17.204 | 10.713 | 90.00 | 119.00 | 90.00 | -903.997 eV | 1.99% | 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.