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) | 9.213 | 16.751 | 12.100 | 90.00 | 112.82 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.191 | 16.335 | 11.540 | 90.00 | 113.42 | 90.00 | -1153.771 eV | 1.28% | Download CIF |
| MACE-OFF | P21/c (14) | 9.103 | 16.379 | 11.738 | 90.00 | 113.57 | 90.00 | -132929.502 kJ/mol | 1.14% | Download CIF |
| UMA Best | P21/c (14) | 9.191 | 16.620 | 11.988 | 90.00 | 112.93 | 90.00 | -1146.577 eV | 0.34% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.248 | 16.278 | 11.531 | 90.00 | 114.31 | 90.00 | -1153.768 eV | 1.45% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.151 | 15.888 | 11.923 | 90.00 | 114.32 | 90.00 | -132929.669 kJ/mol | 1.35% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.294 | 16.447 | 12.182 | 90.00 | 115.41 | 90.00 | -1146.322 eV | 0.80% | 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.