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) | 5.326 | 18.615 | 10.755 | 90.00 | 100.77 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 5.136 | 18.467 | 10.680 | 90.00 | 101.40 | 90.00 | -696.171 eV | 0.90% | Download CIF |
| MACE-OFF | P21 (4) | 5.110 | 18.373 | 10.603 | 90.00 | 100.34 | 90.00 | -68926.525 kJ/mol | 1.17% | Download CIF |
| UMA Best | P21 (4) | 5.327 | 18.620 | 10.760 | 90.00 | 100.77 | 90.00 | -693.488 eV | 0.01% | Download CIF |
| GAFF+MACE | P21 (4) | 5.093 | 18.753 | 10.734 | 90.00 | 101.81 | 90.00 | -696.126 eV | 0.98% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 5.067 | 18.484 | 10.728 | 90.00 | 100.64 | 90.00 | -68926.506 kJ/mol | 0.98% | Download CIF |
| GAFF+UMA | P21 (4) | 5.205 | 18.688 | 10.886 | 90.00 | 101.37 | 90.00 | -693.470 eV | 0.70% | 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.