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) | 3.831 | 10.343 | 7.953 | 90.00 | 102.52 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 3.509 | 10.088 | 8.409 | 90.00 | 103.21 | 90.00 | -178.843 eV | 2.83% | Download CIF |
| MACE-OFF | P21/c (14) | 3.793 | 10.277 | 7.616 | 90.00 | 103.95 | 90.00 | -30771.246 kJ/mol | 1.11% | Download CIF |
| UMA Best | P21/c (14) | 3.838 | 10.332 | 7.950 | 90.00 | 102.17 | 90.00 | -178.134 eV | 0.09% | Download CIF |
| GAFF+MACE | Pnnm (58) | 8.408 | 10.317 | 3.371 | 90.00 | 90.00 | 90.00 | -178.414 eV | 30.72% | Download CIF |
| GAFF+MACE-OFF | Pnnm (58) | 8.321 | 10.126 | 3.439 | 90.00 | 90.00 | 90.00 | -30770.756 kJ/mol | 30.51% | Download CIF |
| GAFF+UMA | Pnnm (58) | 8.461 | 10.185 | 3.715 | 90.00 | 90.00 | 90.00 | -177.763 eV | 30.44% | 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.