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) | 7.781 | 14.783 | 6.220 | 90.00 | 113.11 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.429 | 14.809 | 6.210 | 90.00 | 111.81 | 90.00 | -437.755 eV | 0.93% | Download CIF |
| MACE-OFF | P21/c (14) | 7.759 | 14.396 | 6.085 | 90.00 | 112.80 | 90.00 | -57685.463 kJ/mol | 0.87% | Download CIF |
| UMA Best | P21/c (14) | 7.785 | 14.814 | 6.238 | 90.00 | 113.17 | 90.00 | -435.510 eV | 0.10% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.403 | 14.909 | 6.202 | 90.00 | 111.91 | 90.00 | -437.731 eV | 1.11% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.719 | 14.390 | 6.094 | 90.00 | 112.34 | 90.00 | -57685.446 kJ/mol | 0.98% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.650 | 14.878 | 6.416 | 90.00 | 114.46 | 90.00 | -435.456 eV | 1.04% | 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.