polymlp-00164 (Al-2024-06-05)

Energy distribution

../../../../_images/distribution2206.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred31.png

Equation of state

../../../../_images/polymlp_eos31.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep31.png

Phonon density of states

../../../../_images/polymlp_phonon_dos31.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-52914-[ccp-Cu]

-3.4273

-3.42526

icsd-248500-[O2(mS4)]

-3.42728

-3.4271

icsd-236858-[O8]

-3.42728

-3.42763

icsd-194468-[I2]

-3.42728

-3.42527

icsd-42679-[Sb(mP4)]

-3.42724

-3.42525

icsd-168172-[I(Immm)]

-3.42723

-3.42781

icsd-639810-[In]

-3.42722

-3.42781

icsd-52501-[Te(mP4)]

-3.42721

-3.4276

icsd-157920-[IrV]

-3.4272

-3.42781

icsd-189786-[Si(oS16)]

-3.42719

-3.4278

icsd-108682-[Pr(hP6)]

-3.42714

-3.42836

icsd-104296-[Hg(LT)]

-3.42714

-3.42852

icsd-52916-[La]

-3.41481

-3.41463

icsd-161381-[K(HP)]

-3.41481

-3.41466

icsd-652633-[Sm]

-3.40832

-3.4106

icsd-653381-[U]

-3.39573

-3.39616

icsd-189460-[MnP]

-3.39572

-3.39617

icsd-652876-[hcp-Mg]

-3.39572

-3.39616

icsd-31692-[Pu(mP16)]

-3.39566

-3.3946

icsd-248474-[Pu(oF8)]

-3.38598

-3.38532

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

-3.37498

-3.37719

icsd-109012-[Li(cI16)]

-3.37202

-3.36944

icsd-642937-[Mn(cP20)]

-3.36603

-3.36557

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

-3.36225

-3.36407

icsd-280872-[Ta(tP30)]

-3.36222

-3.36402

icsd-76041-[U(beta)]

-3.36195

-3.364

icsd-246446-[Bi(III)]

-3.35454

-3.35409

icsd-648333-[Pa]

-3.35452

-3.35407

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

-3.35447

-3.3545

icsd-653719-[Bi]

-3.35445

-3.35535

icsd-97742-[Sb2Te3]

-3.35439

-3.35493

icsd-52412-[Sc]

-3.35439

-3.35536

icsd-105489-[FeB]

-3.35437

-3.35539

icsd-108326-[Cr3Si]

-3.35042

-3.34838

icsd-43539-[Ga(Cmcm)]

-3.34471

-3.34598

icsd-30606-[Se(beta)]

-3.34317

-3.34326

icsd-43216-[Sn(tI2)]

-3.33307

-3.33288

icsd-76156-[bcc-W]

-3.33278

-3.33236

icsd-31829-[Graphite(3R)]

-3.33277

-3.3333

icsd-656457-[Po(hR1)]

-3.33277

-3.33331

icsd-653797-[Pu(mS34)]

-3.33208

-3.33286

icsd-165725-[Co(tP28)]

-3.33208

-3.33051

icsd-167204-[Ge(hP8)]

-3.32392

-3.32482

icsd-2091-[Se3S5]

-3.32387

-3.32717

icsd-26482-[N2(cP8)]

-3.32302

-3.3217

icsd-27249-[CO]

-3.32301

-3.32169

icsd-24892-[N2]

-3.32242

-3.32197

icsd-165132-[B28]

-3.32068

-3.32632

icsd-187431-[CaHg2]

-3.31469

-3.3143

icsd-56897-[SmNiSb]

-3.31463

-3.31422

icsd-37090-[S6]

-3.31104

-3.31409

icsd-609832-[P(black)]

-3.29987

-3.29886

icsd-28540-[H2]

-3.27611

-3.2766

icsd-57192-[Cs(tP8)]

-3.26718

-3.26584

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

-3.26646

-3.2653

icsd-109018-[Cs(HP)]

-3.2533

-3.25359

icsd-43251-[S8(Fddd)]

-3.24723

-3.25018

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

-3.21059

-3.20945

icsd-162242-[Ca(III)]

-3.21054

-3.21008

icsd-182587-[Nickeline-NiAs]

-3.20461

-3.20499

icsd-31170-[C(P63mc)]

-3.2046

-3.20505

icsd-88815-[Graphite(oS16)]

-3.17102

-3.17179

icsd-162256-[Ga]

-3.17014

-3.16972

icsd-62747-[B(hR12)]

-3.16714

-3.16919

icsd-56503-[GaSb]

-3.15

-3.15027

icsd-236662-[Sn]

-3.14992

-3.15017

icsd-188336-[(Ca8)xCa2]

-3.14275

-3.14193

icsd-15535-[O2(hR2)]

-3.10789

-3.10874

icsd-653045-[Se(gamma)]

-3.05836

-3.05704

icsd-43211-[Po(alpha)]

-3.05835

-3.05811

icsd-616526-[As]

-3.05835

-3.05701

icsd-181082-[C(P1)]

-3.05834

-3.05812

icsd-109027-[Sr(HP)]

-3.05833

-3.05812

icsd-245956-[Ge]

-3.03753

-3.03782

icsd-644520-[N2(epsilon)]

-3.02036

-3.02057

icsd-26463-[S12]

-3.00038

-3.00145

icsd-182732-[BN(P1)]

-2.93017

-2.93124

icsd-193439-[Graphite(2H)]

-2.92941

-2.92864

icsd-189436-[B(tP50)]

-2.88331

-2.88331

icsd-88820-[Si(HP)]

-2.81773

-2.81843

icsd-173517-[Ge(HP)]

-2.76319

-2.76232

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

-2.68325

-2.68362

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

-2.67784

-2.67603

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

-2.66199

-2.66215

icsd-245950-[Ge(cF136)]

-2.65598

-2.65662

icsd-185973-[C3N2]

-2.54036

-2.53989

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

33.9886

3.4755

3.4755

2.8139

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

76.6959

5.3008

5.3008

2.7295

90.0

90.0

90.0
Lattice constants [Bi] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

33.9886

3.4755

3.4755

2.8139

90.0

90.0

90.0
Lattice constants [Sm] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

149.232

2.8517

2.8517

21.1895

90.0

90.0

120.0
Lattice constants [La] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

66.1291

2.8531

2.8531

9.3804

90.0

90.0

120.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

220.8235

6.0443

6.0443

6.0443

90.0

90.0

90.0
Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

20.1374

2.7206

2.7206

2.7206

90.0

90.0

90.0
Lattice constants [fcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

65.8832

4.0389

4.0389

4.0389

90.0

90.0

90.0
Lattice constants [bcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

33.8118

3.2336

3.2336

3.2336

90.0

90.0

90.0
Lattice constants [hcp] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

33.244

2.8492

2.8492

4.7286

90.0

90.0

120.0

Elastic constants

Elastic constants [Sn(tI2)]

1

2

3

4

5

6

37.8

106.5

64.7

0.0

0.0

0.0

106.5

37.8

64.7

0.0

0.0

0.0

64.7

64.7

126.2

0.0

0.0

0.0

0.0

0.0

0.0

30.7

0.0

0.0

0.0

0.0

0.0

0.0

30.7

0.0

0.0

0.0

0.0

0.0

0.0

41.5
Elastic constants [Sn]

1

2

3

4

5

6

118.7

36.1

31.8

0.0

0.0

0.0

36.1

118.7

31.8

0.0

0.0

0.0

31.8

31.8

135.3

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 [Bi]

1

2

3

4

5

6

113.2

31.2

64.7

0.0

0.0

0.0

31.2

113.2

64.7

0.0

0.0

0.0

64.7

64.7

126.2

0.0

0.0

0.0

0.0

0.0

0.0

31.0

0.0

0.0

0.0

0.0

0.0

0.0

31.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Sm]

1

2

3

4

5

6

119.5

61.7

55.6

2.7

0.0

0.0

61.7

119.5

55.6

0.0

0.0

0.0

55.6

55.6

122.5

0.0

0.0

0.0

2.7

0.0

0.0

18.0

0.0

0.0

0.0

0.0

0.0

0.0

18.1

2.7

0.0

0.0

0.0

0.0

2.7

29.1
Elastic constants [La]

1

2

3

4

5

6

124.1

62.5

55.4

0.0

0.0

0.0

62.5

124.1

55.4

0.0

0.0

0.0

55.4

55.4

122.0

0.0

0.0

0.0

0.0

0.0

0.0

23.5

0.0

0.0

0.0

0.0

0.0

0.0

23.5

0.0

0.0

0.0

0.0

0.0

0.0

31.0
Elastic constants [diamond]

1

2

3

4

5

6

23.2

45.0

45.0

0.0

0.0

0.0

45.0

23.2

45.0

0.0

0.0

0.0

45.0

45.0

23.2

0.0

0.0

0.0

0.0

0.0

0.0

25.7

0.0

0.0

0.0

0.0

0.0

0.0

25.7

0.0

0.0

0.0

0.0

0.0

0.0

25.7
Elastic constants [sc]

1

2

3

4

5

6

145.5

13.9

13.9

0.0

0.0

0.0

13.9

145.5

13.9

0.0

0.0

0.0

13.9

13.9

145.5

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

111.4

63.1

63.1

0.0

0.0

0.0

63.1

111.4

63.1

0.0

0.0

0.0

63.1

63.1

111.4

0.0

0.0

0.0

0.0

0.0

0.0

31.9

0.0

0.0

0.0

0.0

0.0

0.0

31.9

0.0

0.0

0.0

0.0

0.0

0.0

31.9
Elastic constants [bcc]

1

2

3

4

5

6

50.8

87.1

87.1

0.0

0.0

0.0

87.1

50.8

87.1

0.0

0.0

0.0

87.1

87.1

50.8

0.0

0.0

0.0

0.0

0.0

0.0

42.8

0.0

0.0

0.0

0.0

0.0

0.0

42.8

0.0

0.0

0.0

0.0

0.0

0.0

42.8
Elastic constants [hcp]

1

2

3

4

5

6

113.9

60.3

54.9

0.0

0.0

0.0

60.3

113.9

54.9

0.0

0.0

0.0

54.9

54.9

118.1

0.0

0.0

0.0

0.0

0.0

0.0

10.5

0.0

0.0

0.0

0.0

0.0

0.0

10.6

0.0

0.0

0.0

0.0

0.0

0.0

27.0