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) | 9.834 | 17.598 | 9.242 | 90.00 | 110.62 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.183 | 16.587 | 10.368 | 90.00 | 112.22 | 90.00 | -1033.694 eV | 4.24% | Download CIF |
| MACE-OFF | P21/c (14) | 9.687 | 17.405 | 8.952 | 90.00 | 112.95 | 90.00 | -101913.203 kJ/mol | 1.17% | Download CIF |
| UMA Best | P21/c (14) | 9.777 | 17.613 | 9.125 | 90.00 | 111.49 | 90.00 | -1030.178 eV | 0.40% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.368 | 16.668 | 10.103 | 90.00 | 113.44 | 90.00 | -1033.455 eV | 3.48% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.407 | 16.461 | 9.820 | 90.00 | 114.33 | 90.00 | -101913.452 kJ/mol | 3.19% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.344 | 16.714 | 10.253 | 90.00 | 113.03 | 90.00 | -1030.065 eV | 3.71% | 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.