polymlp-00253 (Ag-2024-06-05)

Energy distribution

../../../../_images/distribution2184.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred9.png

Equation of state

../../../../_images/polymlp_eos9.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep9.png

Phonon density of states

../../../../_images/polymlp_phonon_dos9.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-104296-[Hg(LT)]

-2.52867

-2.52936

icsd-639810-[In]

-2.52867

-2.52767

icsd-236858-[O8]

-2.52866

-2.52942

icsd-168172-[I(Immm)]

-2.52866

-2.52762

icsd-194468-[I2]

-2.52863

-2.52999

icsd-57192-[Cs(tP8)]

-2.52862

-2.52894

icsd-52914-[ccp-Cu]

-2.52861

-2.52994

icsd-189786-[Si(oS16)]

-2.5286

-2.52904

icsd-248500-[O2(mS4)]

-2.5286

-2.52807

icsd-108682-[Pr(hP6)]

-2.52856

-2.52993

icsd-52916-[La]

-2.5265

-2.52626

icsd-161381-[K(HP)]

-2.52647

-2.52629

icsd-31170-[C(P63mc)]

-2.52647

-2.52629

icsd-652633-[Sm]

-2.52597

-2.52693

icsd-31692-[Pu(mP16)]

-2.52467

-2.52474

icsd-189460-[MnP]

-2.52465

-2.52463

icsd-652876-[hcp-Mg]

-2.52463

-2.52459

icsd-43539-[Ga(Cmcm)]

-2.52462

-2.52452

icsd-653381-[U]

-2.52461

-2.5246

icsd-42679-[Sb(mP4)]

-2.52449

-2.52459

icsd-157920-[IrV]

-2.50701

-2.50663

icsd-52412-[Sc]

-2.49909

-2.49965

icsd-246446-[Bi(III)]

-2.49907

-2.50011

icsd-97742-[Sb2Te3]

-2.49904

-2.49911

icsd-648333-[Pa]

-2.49904

-2.50022

icsd-105489-[FeB]

-2.49899

-2.49963

icsd-43216-[Sn(tI2)]

-2.49898

-2.50023

icsd-109012-[Li(cI16)]

-2.49763

-2.49796

icsd-76156-[bcc-W]

-2.49707

-2.4954

icsd-15535-[O2(hR2)]

-2.49705

-2.49623

icsd-656457-[Po(hR1)]

-2.49704

-2.49843

icsd-642937-[Mn(cP20)]

-2.47944

-2.47909

icsd-30606-[Se(beta)]

-2.47767

-2.47789

icsd-182760-[C(C2/m)]

-2.47115

-2.4714

icsd-43058-[Mn(alpha)-Mn(cI58)]

-2.46649

-2.46655

icsd-76041-[U(beta)]

-2.46626

-2.46606

icsd-280872-[Ta(tP30)]

-2.46595

-2.46574

icsd-76166-[U(beta)-CrFe]

-2.46586

-2.46565

icsd-56897-[SmNiSb]

-2.4651

-2.46459

icsd-187431-[CaHg2]

-2.46499

-2.46452

icsd-245956-[Ge]

-2.45831

-2.45718

icsd-52501-[Te(mP4)]

-2.45788

-2.4577

icsd-653797-[Pu(mS34)]

-2.44909

-2.44941

icsd-26482-[N2(cP8)]

-2.44474

-2.44542

icsd-108326-[Cr3Si]

-2.43762

-2.43831

icsd-31829-[Graphite(3R)]

-2.42793

-2.42737

icsd-24892-[N2]

-2.42793

-2.42821

icsd-165725-[Co(tP28)]

-2.42644

-2.42671

icsd-189436-[B(tP50)]

-2.42266

-2.42325

icsd-609832-[P(black)]

-2.41236

-2.4127

icsd-165132-[B28]

-2.4075

-2.40714

icsd-37090-[S6]

-2.4031

-2.40442

icsd-109028-[Bi(I4/mcm)]

-2.39534

-2.39473

icsd-644520-[N2(epsilon)]

-2.35895

-2.3592

icsd-28540-[H2]

-2.34957

-2.34928

icsd-2091-[Se3S5]

-2.34749

-2.34743

icsd-162242-[Ca(III)]

-2.34159

-2.34082

icsd-109035-[Ca.15Sn.85]

-2.3415

-2.34055

icsd-109018-[Cs(HP)]

-2.32943

-2.32888

icsd-653719-[Bi]

-2.29934

-2.29889

icsd-162256-[Ga]

-2.29434

-2.29442

icsd-236662-[Sn]

-2.2893

-2.29002

icsd-56503-[GaSb]

-2.2893

-2.29003

icsd-43251-[S8(Fddd)]

-2.27223

-2.27222

icsd-188336-[(Ca8)xCa2]

-2.2638

-2.26326

icsd-62747-[B(hR12)]

-2.23168

-2.23206

icsd-182587-[Nickeline-NiAs]

-2.22548

-2.22528

icsd-616526-[As]

-2.19756

-2.19821

icsd-181082-[C(P1)]

-2.19755

-2.19821

icsd-43211-[Po(alpha)]

-2.19755

-2.19821

icsd-109027-[Sr(HP)]

-2.19754

-2.19821

icsd-653045-[Se(gamma)]

-2.19754

-2.19819

icsd-182732-[BN(P1)]

-2.19753

-2.19825

icsd-88815-[Graphite(oS16)]

-2.15799

-2.15829

icsd-185973-[C3N2]

-2.10333

-2.10343

icsd-181908-[Si(I4/mmm)]

-2.08539

-2.0842

icsd-26463-[S12]

-2.0719

-2.0723

icsd-193439-[Graphite(2H)]

-1.9427

-1.94247

icsd-88820-[Si(HP)]

-1.85395

-1.85475

icsd-173517-[Ge(HP)]

-1.82231

-1.82199

icsd-30101-[Wurtzite-ZnS(2H)]

-1.74995

-1.75006

icsd-167204-[Ge(hP8)]

-1.74863

-1.74861

icsd-41979-[Diamond-C(cF8)]

-1.74756

-1.74719

icsd-27249-[CO]

-1.7475

-1.74713

icsd-245950-[Ge(cF136)]

-1.74518

-1.74528

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

35.9938

3.419

3.419

3.0792

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

78.9841

5.3258

5.3258

2.7846

90.0

90.0

90.0
Lattice constants [Bi] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

35.9938

3.419

3.419

3.0792

90.0

90.0

90.0
Lattice constants [Sm] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

160.8734

2.9304

2.9304

21.6315

90.0

90.0

120.0
Lattice constants [La] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

71.4783

2.9315

2.9315

9.6042

90.0

90.0

120.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

240.2029

6.2162

6.2162

6.2162

90.0

90.0

90.0
Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

20.7993

2.7501

2.7501

2.7501

90.0

90.0

90.0
Lattice constants [fcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

71.3905

4.1484

4.1484

4.1484

90.0

90.0

90.0
Lattice constants [bcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

35.9546

3.3005

3.3005

3.3005

90.0

90.0

90.0
Lattice constants [hcp] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

35.7775

2.9288

2.9288

4.8163

90.0

90.0

120.0

Elastic constants

Elastic constants [Sn(tI2)]

1

2

3

4

5

6

80.0

97.3

84.2

0.0

0.0

0.0

97.3

80.0

84.2

0.0

0.0

0.0

84.2

84.2

106.1

0.0

0.0

0.0

0.0

0.0

0.0

46.4

0.0

0.0

0.0

0.0

0.0

0.0

46.4

0.0

0.0

0.0

0.0

0.0

0.0

60.2
Elastic constants [Sn]

1

2

3

4

5

6

175.0

16.4

28.6

0.0

0.0

0.0

16.4

175.0

28.6

0.0

0.0

0.0

28.6

28.6

177.1

0.0

0.0

0.0

0.0

0.0

0.0

0.2

0.0

0.0

0.0

0.0

0.0

0.0

0.2

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Bi]

1

2

3

4

5

6

148.0

29.3

84.2

0.0

0.0

0.0

29.3

148.0

84.2

0.0

0.0

0.0

84.2

84.2

106.1

0.0

0.0

0.0

0.0

0.0

0.0

46.6

0.0

0.0

0.0

0.0

0.0

0.0

46.6

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Sm]

1

2

3

4

5

6

136.8

71.4

62.1

4.6

0.0

0.0

71.4

136.7

62.1

0.0

0.0

0.0

62.1

62.1

146.2

0.0

0.0

0.0

4.6

0.0

0.0

23.5

0.0

0.0

0.0

0.0

0.0

0.0

23.5

4.5

0.0

0.0

0.0

0.0

4.5

32.8
Elastic constants [La]

1

2

3

4

5

6

137.2

72.1

62.4

0.0

0.0

0.0

72.1

137.1

62.4

0.0

0.0

0.0

62.4

62.4

145.7

0.0

0.0

0.0

0.0

0.0

0.0

23.4

0.0

0.0

0.0

0.0

0.0

0.0

23.4

0.0

0.0

0.0

0.0

0.0

0.0

32.7
Elastic constants [diamond]

1

2

3

4

5

6

25.4

32.6

32.6

0.0

0.0

0.0

32.6

25.4

32.6

0.0

0.0

0.0

32.6

32.6

25.4

0.0

0.0

0.0

0.0

0.0

0.0

22.2

0.0

0.0

0.0

0.0

0.0

0.0

22.2

0.0

0.0

0.0

0.0

0.0

0.0

22.2
Elastic constants [sc]

1

2

3

4

5

6

180.3

8.8

8.8

0.0

0.0

0.0

8.8

180.3

8.8

0.0

0.0

0.0

8.8

8.8

180.3

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [fcc]

1

2

3

4

5

6

110.9

80.9

80.9

0.0

0.0

0.0

80.9

110.9

80.9

0.0

0.0

0.0

80.9

80.9

110.9

0.0

0.0

0.0

0.0

0.0

0.0

42.1

0.0

0.0

0.0

0.0

0.0

0.0

42.1

0.0

0.0

0.0

0.0

0.0

0.0

42.1
Elastic constants [bcc]

1

2

3

4

5

6

79.2

90.6

90.6

0.0

0.0

0.0

90.6

79.2

90.6

0.0

0.0

0.0

90.6

90.6

79.2

0.0

0.0

0.0

0.0

0.0

0.0

51.8

0.0

0.0

0.0

0.0

0.0

0.0

51.8

0.0

0.0

0.0

0.0

0.0

0.0

51.8
Elastic constants [hcp]

1

2

3

4

5

6

135.9

70.7

60.8

0.0

0.0

0.0

70.7

135.8

60.8

0.0

0.0

0.0

60.8

60.8

147.2

0.0

0.0

0.0

0.0

0.0

0.0

23.4

0.0

0.0

0.0

0.0

0.0

0.0

23.4

0.0

0.0

0.0

0.0

0.0

0.0

32.8