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) | 5.209 | 17.078 | 6.913 | 90.00 | 113.14 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.264 | 16.644 | 6.914 | 90.00 | 113.83 | 90.00 | -378.310 eV | 0.67% | Download CIF |
| MACE-OFF | P21/c (14) | 5.192 | 16.707 | 6.785 | 90.00 | 112.74 | 90.00 | -53079.421 kJ/mol | 0.76% | Download CIF |
| UMA Best | P21/c (14) | 5.217 | 17.104 | 6.916 | 90.00 | 113.08 | 90.00 | -377.070 eV | 0.06% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.329 | 16.647 | 6.904 | 90.00 | 114.46 | 90.00 | -378.174 eV | 0.95% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.156 | 16.539 | 6.771 | 90.00 | 112.50 | 90.00 | -53079.339 kJ/mol | 1.10% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.305 | 16.995 | 6.899 | 90.00 | 113.26 | 90.00 | -377.015 eV | 0.43% | 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.