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) | 6.610 | 11.661 | 16.250 | 90.00 | 91.08 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.887 | 11.608 | 15.787 | 90.00 | 110.33 | 90.00 | -865.984 eV | 3.03% | Download CIF |
| MACE-OFF | P21/c (14) | 6.498 | 11.502 | 16.051 | 90.00 | 95.64 | 90.00 | -95120.244 kJ/mol | 1.14% | Download CIF |
| UMA Best | P21/c (14) | 6.643 | 11.623 | 16.180 | 90.00 | 91.65 | 90.00 | -864.970 eV | 0.26% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.475 | 11.186 | 15.796 | 90.00 | 115.55 | 90.00 | -865.263 eV | 5.59% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.642 | 11.256 | 15.952 | 90.00 | 101.16 | 90.00 | -95120.166 kJ/mol | 1.90% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.861 | 11.379 | 16.196 | 90.00 | 101.14 | 90.00 | -864.753 eV | 2.02% | 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.