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 (4) | 9.054 | 15.580 | 10.138 | 90.00 | 116.27 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 8.079 | 14.809 | 9.881 | 90.00 | 112.20 | 90.00 | -793.641 eV | 3.42% | Download CIF |
| MACE-OFF | P21 (4) | 8.768 | 14.949 | 10.008 | 90.00 | 115.97 | 90.00 | -98751.036 kJ/mol | 1.44% | Download CIF |
| UMA Best | P21 (4) | 8.887 | 15.265 | 10.066 | 90.00 | 115.63 | 90.00 | -790.970 eV | 0.82% | Download CIF |
| GAFF+MACE | P21 (4) | 8.756 | 14.461 | 9.498 | 90.00 | 111.94 | 90.00 | -793.492 eV | 3.20% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 8.758 | 15.161 | 9.798 | 90.00 | 115.20 | 90.00 | -98750.948 kJ/mol | 1.65% | Download CIF |
| GAFF+UMA | P21 (4) | 8.887 | 15.452 | 9.892 | 90.00 | 114.62 | 90.00 | -790.716 eV | 1.00% | 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.