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) | 15.407 | 9.437 | 19.042 | 90.00 | 105.28 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 15.365 | 9.284 | 18.718 | 90.00 | 105.51 | 90.00 | -1750.909 eV | 0.62% | Download CIF |
| MACE-OFF | P21/c (14) | 15.211 | 9.173 | 18.551 | 90.00 | 104.47 | 90.00 | -184686.131 kJ/mol | 1.18% | Download CIF |
| UMA Best | P21/c (14) | 15.383 | 9.407 | 18.985 | 90.00 | 105.28 | 90.00 | -1747.193 eV | 0.13% | Download CIF |
| GAFF+MACE | P21/c (14) | 15.425 | 9.237 | 18.701 | 90.00 | 106.10 | 90.00 | -1750.924 eV | 0.75% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 15.136 | 9.246 | 18.617 | 90.00 | 104.54 | 90.00 | -184686.113 kJ/mol | 1.07% | Download CIF |
| GAFF+UMA | P21/c (14) | 15.373 | 9.377 | 18.886 | 90.00 | 106.22 | 90.00 | -1747.185 eV | 0.37% | 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.