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) | 10.414 | 4.677 | 28.760 | 90.00 | 102.44 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.036 | 4.077 | 28.353 | 90.00 | 99.39 | 90.00 | -989.077 eV | 5.25% | Download CIF |
| MACE-OFF | P21/c (14) | 10.207 | 4.613 | 28.517 | 90.00 | 102.15 | 90.00 | -113883.142 kJ/mol | 0.73% | Download CIF |
| UMA Best | P21/c (14) | 10.410 | 4.672 | 28.686 | 90.00 | 102.49 | 90.00 | -984.880 eV | 0.07% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.044 | 4.098 | 28.256 | 90.00 | 99.96 | 90.00 | -989.073 eV | 5.20% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.410 | 4.510 | 28.323 | 90.00 | 103.43 | 90.00 | -113883.091 kJ/mol | 0.94% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.809 | 4.620 | 28.300 | 90.00 | 104.96 | 90.00 | -984.740 eV | 1.34% | 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.