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) | 3.899 | 21.178 | 8.991 | 90.00 | 102.30 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 3.889 | 20.490 | 9.323 | 90.00 | 100.83 | 90.00 | -512.311 eV | 1.34% | Download CIF |
| MACE-OFF | P21 (4) | 3.897 | 20.836 | 8.581 | 90.00 | 99.49 | 90.00 | -66943.223 kJ/mol | 1.30% | Download CIF |
| UMA Best | P21 (4) | 3.901 | 21.193 | 8.997 | 90.00 | 102.26 | 90.00 | -510.863 eV | 0.03% | Download CIF |
| GAFF+MACE | P21 (4) | 3.843 | 20.385 | 9.494 | 90.00 | 99.60 | 90.00 | -512.278 eV | 2.05% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 3.981 | 20.573 | 8.554 | 90.00 | 99.06 | 90.00 | -66943.215 kJ/mol | 1.94% | Download CIF |
| GAFF+UMA | P21 (4) | 4.111 | 20.845 | 8.917 | 90.00 | 101.76 | 90.00 | -510.844 eV | 1.36% | 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.