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) | 4.626 | 35.911 | 10.417 | 90.00 | 103.78 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 4.719 | 34.532 | 10.052 | 90.00 | 104.20 | 90.00 | -1097.419 eV | 1.60% | Download CIF |
| MACE-OFF | P21/c (14) | 4.259 | 36.833 | 10.048 | 90.00 | 99.92 | 90.00 | -112530.088 kJ/mol | 2.70% | Download CIF |
| UMA Best | P21/c (14) | 4.625 | 35.922 | 10.414 | 90.00 | 103.77 | 90.00 | -1093.969 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.209 | 35.600 | 8.250 | 90.00 | 98.89 | 90.00 | -1097.215 eV | 6.16% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 4.459 | 39.900 | 8.672 | 90.00 | 90.58 | 90.00 | -112529.878 kJ/mol | 6.47% | Download CIF |
| GAFF+UMA | P21/c (14) | 4.653 | 39.575 | 8.896 | 90.00 | 93.62 | 90.00 | -1093.758 eV | 5.17% | 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.