polymlp-00188 (Ag-2024-06-05)

Energy distribution

../../../../_images/distribution2182.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred7.png

Equation of state

../../../../_images/polymlp_eos7.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep7.png

Phonon density of states

../../../../_images/polymlp_phonon_dos7.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-104296-[Hg(LT)]

-2.52864

-2.52936

icsd-639810-[In]

-2.52863

-2.52767

icsd-236858-[O8]

-2.52862

-2.52942

icsd-168172-[I(Immm)]

-2.52862

-2.52762

icsd-194468-[I2]

-2.5286

-2.52999

icsd-57192-[Cs(tP8)]

-2.52858

-2.52894

icsd-52914-[ccp-Cu]

-2.52857

-2.52994

icsd-189786-[Si(oS16)]

-2.52856

-2.52904

icsd-248500-[O2(mS4)]

-2.52856

-2.52807

icsd-108682-[Pr(hP6)]

-2.52853

-2.52993

icsd-52916-[La]

-2.52641

-2.52626

icsd-161381-[K(HP)]

-2.52639

-2.52629

icsd-31170-[C(P63mc)]

-2.52638

-2.52629

icsd-652633-[Sm]

-2.52593

-2.52693

icsd-31692-[Pu(mP16)]

-2.5247

-2.52474

icsd-189460-[MnP]

-2.52469

-2.52463

icsd-652876-[hcp-Mg]

-2.52465

-2.52459

icsd-43539-[Ga(Cmcm)]

-2.52464

-2.52452

icsd-653381-[U]

-2.52463

-2.5246

icsd-42679-[Sb(mP4)]

-2.52451

-2.52459

icsd-157920-[IrV]

-2.50702

-2.50663

icsd-52412-[Sc]

-2.49899

-2.49965

icsd-246446-[Bi(III)]

-2.49897

-2.50011

icsd-97742-[Sb2Te3]

-2.49895

-2.49911

icsd-648333-[Pa]

-2.49895

-2.50022

icsd-105489-[FeB]

-2.4989

-2.49963

icsd-43216-[Sn(tI2)]

-2.49889

-2.50023

icsd-109012-[Li(cI16)]

-2.49787

-2.49796

icsd-76156-[bcc-W]

-2.49728

-2.4954

icsd-15535-[O2(hR2)]

-2.49726

-2.49623

icsd-656457-[Po(hR1)]

-2.49726

-2.49843

icsd-642937-[Mn(cP20)]

-2.4801

-2.47909

icsd-30606-[Se(beta)]

-2.47748

-2.47789

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

-2.47062

-2.4714

icsd-76041-[U(beta)]

-2.46673

-2.46606

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

-2.46634

-2.46655

icsd-280872-[Ta(tP30)]

-2.46612

-2.46574

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

-2.46608

-2.46565

icsd-56897-[SmNiSb]

-2.46496

-2.46459

icsd-187431-[CaHg2]

-2.46489

-2.46452

icsd-245956-[Ge]

-2.45852

-2.45718

icsd-52501-[Te(mP4)]

-2.45797

-2.4577

icsd-653797-[Pu(mS34)]

-2.44894

-2.44941

icsd-26482-[N2(cP8)]

-2.44456

-2.44542

icsd-108326-[Cr3Si]

-2.43754

-2.43831

icsd-31829-[Graphite(3R)]

-2.4281

-2.42737

icsd-24892-[N2]

-2.42803

-2.42821

icsd-165725-[Co(tP28)]

-2.42647

-2.42671

icsd-189436-[B(tP50)]

-2.4228

-2.42325

icsd-609832-[P(black)]

-2.41213

-2.4127

icsd-165132-[B28]

-2.40797

-2.40714

icsd-37090-[S6]

-2.40098

-2.40442

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

-2.39525

-2.39473

icsd-644520-[N2(epsilon)]

-2.35886

-2.3592

icsd-28540-[H2]

-2.34961

-2.34928

icsd-2091-[Se3S5]

-2.34817

-2.34743

icsd-162242-[Ca(III)]

-2.3417

-2.34082

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

-2.34159

-2.34055

icsd-109018-[Cs(HP)]

-2.32952

-2.32888

icsd-653719-[Bi]

-2.29954

-2.29889

icsd-162256-[Ga]

-2.29415

-2.29442

icsd-56503-[GaSb]

-2.28913

-2.29003

icsd-236662-[Sn]

-2.28913

-2.29002

icsd-43251-[S8(Fddd)]

-2.27224

-2.27222

icsd-188336-[(Ca8)xCa2]

-2.26382

-2.26326

icsd-62747-[B(hR12)]

-2.23168

-2.23206

icsd-182587-[Nickeline-NiAs]

-2.22563

-2.22528

icsd-616526-[As]

-2.19741

-2.19821

icsd-181082-[C(P1)]

-2.1974

-2.19821

icsd-43211-[Po(alpha)]

-2.1974

-2.19821

icsd-109027-[Sr(HP)]

-2.19739

-2.19821

icsd-653045-[Se(gamma)]

-2.19739

-2.19819

icsd-182732-[BN(P1)]

-2.19739

-2.19825

icsd-88815-[Graphite(oS16)]

-2.15832

-2.15829

icsd-185973-[C3N2]

-2.10293

-2.10343

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

-2.08533

-2.0842

icsd-26463-[S12]

-2.0715

-2.0723

icsd-193439-[Graphite(2H)]

-1.94267

-1.94247

icsd-88820-[Si(HP)]

-1.85361

-1.85475

icsd-173517-[Ge(HP)]

-1.82235

-1.82199

icsd-167204-[Ge(hP8)]

-1.75046

-1.74861

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

-1.75008

-1.75006

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

-1.74761

-1.74719

icsd-27249-[CO]

-1.7475

-1.74713

icsd-245950-[Ge(cF136)]

-1.74523

-1.74528

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

35.9955

3.4192

3.4192

3.079

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

78.9809

5.3263

5.3263

2.784

90.0

90.0

90.0
Lattice constants [Bi] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

35.9955

3.4192

3.4192

3.079

90.0

90.0

90.0
Lattice constants [Sm] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

160.8574

2.9305

2.9305

21.6289

90.0

90.0

120.0
Lattice constants [La] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

71.4552

2.9311

2.9311

9.6035

90.0

90.0

120.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

241.066

6.2237

6.2237

6.2237

90.0

90.0

90.0
Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

20.7782

2.7492

2.7492

2.7492

90.0

90.0

90.0
Lattice constants [fcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

71.4045

4.1487

4.1487

4.1487

90.0

90.0

90.0
Lattice constants [bcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

35.9558

3.3006

3.3006

3.3006

90.0

90.0

90.0
Lattice constants [hcp] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

35.7754

2.9295

2.9295

4.8134

90.0

90.0

120.0

Elastic constants

Elastic constants [Sn(tI2)]

1

2

3

4

5

6

77.4

95.6

82.6

0.0

0.0

0.0

95.6

77.4

82.6

0.0

0.0

0.0

82.6

82.6

102.3

0.0

0.0

0.0

0.0

0.0

0.0

47.2

0.0

0.0

0.0

0.0

0.0

0.0

47.2

0.0

0.0

0.0

0.0

0.0

0.0

58.2
Elastic constants [Sn]

1

2

3

4

5

6

169.2

16.6

27.1

0.0

0.0

0.0

16.6

169.2

27.1

0.0

0.0

0.0

27.1

27.1

168.2

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 [Bi]

1

2

3

4

5

6

144.4

28.6

82.6

0.0

0.0

0.0

28.6

144.4

82.6

0.0

0.0

0.0

82.6

82.6

102.3

0.0

0.0

0.0

0.0

0.0

0.0

47.3

0.0

0.0

0.0

0.0

0.0

0.0

47.3

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Sm]

1

2

3

4

5

6

133.3

68.7

59.6

3.4

0.0

0.0

68.7

133.3

59.6

0.0

0.0

0.0

59.6

59.6

143.7

0.0

0.0

0.0

3.4

0.0

0.0

23.3

0.0

0.0

0.0

0.0

0.0

0.0

23.3

3.4

0.0

0.0

0.0

0.0

3.4

32.2
Elastic constants [La]

1

2

3

4

5

6

133.0

68.8

60.0

0.0

0.0

0.0

68.8

133.0

60.0

0.0

0.0

0.0

60.0

60.0

144.4

0.0

0.0

0.0

0.0

0.0

0.0

23.2

0.0

0.0

0.0

0.0

0.0

0.0

23.3

0.0

0.0

0.0

0.0

0.0

0.0

32.1
Elastic constants [diamond]

1

2

3

4

5

6

24.3

30.9

30.9

0.0

0.0

0.0

30.9

24.3

30.9

0.0

0.0

0.0

30.9

30.9

24.3

0.0

0.0

0.0

0.0

0.0

0.0

22.0

0.0

0.0

0.0

0.0

0.0

0.0

22.0

0.0

0.0

0.0

0.0

0.0

0.0

22.0
Elastic constants [sc]

1

2

3

4

5

6

173.4

9.7

9.7

0.0

0.0

0.0

9.7

173.4

9.7

0.0

0.0

0.0

9.7

9.7

173.4

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

112.1

80.0

80.0

0.0

0.0

0.0

80.0

112.1

80.0

0.0

0.0

0.0

80.0

80.0

112.1

0.0

0.0

0.0

0.0

0.0

0.0

39.8

0.0

0.0

0.0

0.0

0.0

0.0

39.8

0.0

0.0

0.0

0.0

0.0

0.0

39.8
Elastic constants [bcc]

1

2

3

4

5

6

81.5

91.5

91.5

0.0

0.0

0.0

91.5

81.5

91.5

0.0

0.0

0.0

91.5

91.5

81.5

0.0

0.0

0.0

0.0

0.0

0.0

53.8

0.0

0.0

0.0

0.0

0.0

0.0

53.8

0.0

0.0

0.0

0.0

0.0

0.0

53.8
Elastic constants [hcp]

1

2

3

4

5

6

133.0

68.1

59.0

0.0

0.0

0.0

68.1

133.0

59.0

0.0

0.0

0.0

59.0

59.0

142.9

0.0

0.0

0.0

0.0

0.0

0.0

24.1

0.0

0.0

0.0

0.0

0.0

0.0

24.1

0.0

0.0

0.0

0.0

0.0

0.0

32.4