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) | 6.650 | 18.782 | 9.758 | 90.00 | 116.02 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.516 | 16.996 | 9.203 | 90.00 | 119.01 | 90.00 | -744.615 eV | 3.14% | Download CIF |
| MACE-OFF | P21/c (14) | 6.668 | 18.130 | 9.440 | 90.00 | 117.48 | 90.00 | -97056.131 kJ/mol | 1.30% | Download CIF |
| UMA | P21/c (14) | 6.601 | 18.888 | 9.504 | 90.00 | 115.21 | 90.00 | -740.429 eV | 0.73% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.777 | 17.395 | 9.382 | 90.00 | 120.44 | 90.00 | -744.280 eV | 2.60% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.744 | 18.026 | 9.437 | 90.00 | 118.36 | 90.00 | -97056.129 kJ/mol | 1.67% | Download CIF |
| GAFF+UMA Best | P21/c (14) | 6.672 | 18.641 | 9.511 | 90.00 | 116.50 | 90.00 | -740.358 eV | 0.65% | 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.