fix test_relax_chgnet

tests/core/test_structure.py

@@ -1475,12 +1475,12 @@ def test_relax_chgnet(self):
         struct_copy = self.cu_structure.copy()
         relaxed = self.cu_structure.relax(calculator="chgnet")
         assert relaxed != self.cu_structure
-        assert relaxed.calc.results["energy"] == approx(-5.27792501, abs=1e-5)
-        assert relaxed.calc.results["free_energy"] == approx(-5.27792501, abs=1e-5)
-        assert relaxed.volume == approx(45.870906121, abs=1e-4)
+        assert relaxed.calc.results["energy"] == approx(-6.01778554, abs=1e-5)
+        assert relaxed.calc.results["free_energy"] == approx(-6.01778554, abs=1e-5)
+        assert relaxed.volume == approx(39.26840199, abs=1e-4)
         assert relaxed.calc.parameters == {}
         assert self.cu_structure == struct_copy, "original structure was modified"
-        assert relaxed.volume > self.cu_structure.volume
+        assert relaxed.volume < self.cu_structure.volume
 
         # test custom params
         custom_relaxed = self.cu_structure.relax(
@@ -1491,9 +1491,9 @@ def test_relax_chgnet(self):
             stress_weight=0.1,
         )
         assert custom_relaxed != self.cu_structure
-        assert custom_relaxed.calc.results.get("energy") == approx(-5.2197213172, abs=1e-5)
-        assert custom_relaxed.volume == approx(40.044794644, abs=1e-4)
-        assert custom_relaxed.volume < relaxed.volume
+        assert custom_relaxed.calc.results.get("energy") == approx(-6.0151076, abs=1e-5)
+        assert custom_relaxed.volume == approx(40.044794644, abs=1e-3)
+        assert custom_relaxed.volume > relaxed.volume
 
     def test_calculate_chgnet(self):
         pytest.importorskip("chgnet")