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) | 12.255 | 13.943 | 18.346 | 90.00 | 124.55 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.092 | 13.826 | 18.035 | 90.00 | 125.36 | 90.00 | -1761.390 eV | 0.72% | Download CIF |
| MACE-OFF | P21/c (14) | 11.951 | 13.539 | 17.899 | 90.00 | 123.38 | 90.00 | -199028.876 kJ/mol | 1.41% | Download CIF |
| UMA Best | P21/c (14) | 12.247 | 13.940 | 18.199 | 90.00 | 124.03 | 90.00 | -1753.641 eV | 0.20% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.856 | 13.838 | 17.980 | 90.00 | 123.35 | 90.00 | -1761.045 eV | 1.11% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.795 | 13.646 | 18.115 | 90.00 | 123.16 | 90.00 | -199028.556 kJ/mol | 1.32% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.057 | 13.787 | 18.154 | 90.00 | 123.53 | 90.00 | -1753.537 eV | 0.72% | 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.