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) | 14.309 | 5.741 | 22.093 | 90.00 | 121.00 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.948 | 5.639 | 21.492 | 90.00 | 120.84 | 90.00 | -1010.823 eV | 1.18% | Download CIF |
| MACE-OFF | P21/c (14) | 13.610 | 6.049 | 21.061 | 90.00 | 123.04 | 90.00 | -132423.407 kJ/mol | 2.68% | Download CIF |
| UMA Best | P21/c (14) | 14.321 | 5.742 | 22.107 | 90.00 | 121.03 | 90.00 | -1004.779 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.794 | 4.755 | 22.241 | 90.00 | 112.03 | 90.00 | -1010.054 eV | 4.37% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.826 | 4.857 | 21.873 | 90.00 | 111.70 | 90.00 | -132422.377 kJ/mol | 4.19% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.989 | 4.939 | 22.238 | 90.00 | 111.48 | 90.00 | -1004.412 eV | 4.11% | 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.