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) | 7.077 | 10.342 | 13.127 | 90.00 | 118.87 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.048 | 10.082 | 13.109 | 90.00 | 119.61 | 90.00 | -573.659 eV | 0.58% | Download CIF |
| MACE-OFF | P21/c (14) | 6.871 | 9.968 | 12.578 | 90.00 | 116.29 | 90.00 | -72083.964 kJ/mol | 2.02% | Download CIF |
| UMA Best | P21/c (14) | 7.078 | 10.348 | 13.135 | 90.00 | 118.84 | 90.00 | -572.303 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.237 | 9.669 | 12.766 | 90.00 | 116.47 | 90.00 | -573.818 eV | 2.14% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.786 | 10.040 | 12.712 | 90.00 | 117.08 | 90.00 | -72083.945 kJ/mol | 1.87% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.796 | 10.397 | 13.385 | 90.00 | 120.33 | 90.00 | -572.240 eV | 1.21% | 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.