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) | 8.276 | 25.726 | 7.980 | 90.00 | 113.47 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.908 | 25.705 | 8.240 | 90.00 | 117.78 | 90.00 | -1000.411 eV | 1.70% | Download CIF |
| MACE-OFF | P21/c (14) | 8.298 | 25.589 | 7.994 | 90.00 | 113.35 | 90.00 | -136463.551 kJ/mol | 0.17% | Download CIF |
| UMA Best | P21/c (14) | 8.278 | 25.773 | 7.993 | 90.00 | 113.48 | 90.00 | -994.917 eV | 0.06% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.675 | 28.126 | 7.346 | 90.00 | 112.96 | 90.00 | -999.487 eV | 4.14% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.840 | 27.510 | 7.372 | 90.00 | 111.63 | 90.00 | -136463.560 kJ/mol | 3.47% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.740 | 28.715 | 7.601 | 90.00 | 113.02 | 90.00 | -994.450 eV | 3.85% | 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.