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) | 14.097 | 15.309 | 8.679 | 90.00 | 104.48 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.877 | 15.140 | 8.435 | 90.00 | 103.10 | 90.00 | -1211.046 eV | 1.04% | Download CIF |
| MACE-OFF | P21/c (14) | 13.706 | 15.010 | 8.342 | 90.00 | 102.42 | 90.00 | -141258.106 kJ/mol | 1.63% | Download CIF |
| UMA Best | P21/c (14) | 13.933 | 15.202 | 8.568 | 90.00 | 103.39 | 90.00 | -1206.114 eV | 0.62% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.824 | 15.108 | 8.445 | 90.00 | 102.43 | 90.00 | -1211.047 eV | 1.18% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.554 | 14.934 | 8.408 | 90.00 | 101.26 | 90.00 | -141258.093 kJ/mol | 1.87% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.711 | 15.204 | 8.610 | 90.00 | 102.60 | 90.00 | -1206.140 eV | 0.88% | 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.