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) | 8.924 | 11.111 | 16.193 | 90.00 | 105.11 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.814 | 11.180 | 16.097 | 90.00 | 105.36 | 90.00 | -1084.758 eV | 0.43% | Download CIF |
| MACE-OFF | P21/c (14) | 8.840 | 10.957 | 16.008 | 90.00 | 104.61 | 90.00 | -110229.451 kJ/mol | 0.62% | Download CIF |
| UMA Best | P21/c (14) | 8.929 | 11.116 | 16.197 | 90.00 | 105.12 | 90.00 | -1080.072 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.600 | 11.410 | 16.036 | 90.00 | 104.83 | 90.00 | -1084.793 eV | 1.24% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.712 | 10.990 | 15.754 | 90.00 | 103.15 | 90.00 | -110229.461 kJ/mol | 1.21% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.744 | 11.332 | 16.151 | 90.00 | 103.60 | 90.00 | -1079.970 eV | 0.85% | 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.