polymlp-00101 (Al-2024-06-05)

Energy distribution

../../../../_images/distribution2204.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred29.png

Equation of state

../../../../_images/polymlp_eos29.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep29.png

Phonon density of states

../../../../_images/polymlp_phonon_dos29.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-52914-[ccp-Cu]

-3.4277

-3.42526

icsd-248500-[O2(mS4)]

-3.42768

-3.4271

icsd-236858-[O8]

-3.42767

-3.42763

icsd-194468-[I2]

-3.42767

-3.42527

icsd-42679-[Sb(mP4)]

-3.42763

-3.42525

icsd-168172-[I(Immm)]

-3.42762

-3.42781

icsd-639810-[In]

-3.4276

-3.42781

icsd-52501-[Te(mP4)]

-3.4276

-3.4276

icsd-157920-[IrV]

-3.42758

-3.42781

icsd-189786-[Si(oS16)]

-3.42758

-3.4278

icsd-108682-[Pr(hP6)]

-3.42752

-3.42836

icsd-104296-[Hg(LT)]

-3.42751

-3.42852

icsd-161381-[K(HP)]

-3.41382

-3.41466

icsd-52916-[La]

-3.41382

-3.41463

icsd-652633-[Sm]

-3.40862

-3.4106

icsd-653381-[U]

-3.3972

-3.39616

icsd-189460-[MnP]

-3.39719

-3.39617

icsd-652876-[hcp-Mg]

-3.39719

-3.39616

icsd-31692-[Pu(mP16)]

-3.39715

-3.3946

icsd-248474-[Pu(oF8)]

-3.38422

-3.38532

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

-3.37528

-3.37719

icsd-109012-[Li(cI16)]

-3.3707

-3.36944

icsd-642937-[Mn(cP20)]

-3.36415

-3.36557

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

-3.36081

-3.36407

icsd-280872-[Ta(tP30)]

-3.36078

-3.36402

icsd-76041-[U(beta)]

-3.36056

-3.364

icsd-246446-[Bi(III)]

-3.35492

-3.35409

icsd-648333-[Pa]

-3.3549

-3.35407

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

-3.35486

-3.3545

icsd-653719-[Bi]

-3.35482

-3.35535

icsd-97742-[Sb2Te3]

-3.35477

-3.35493

icsd-52412-[Sc]

-3.35476

-3.35536

icsd-105489-[FeB]

-3.35474

-3.35539

icsd-108326-[Cr3Si]

-3.35019

-3.34838

icsd-43539-[Ga(Cmcm)]

-3.34366

-3.34598

icsd-30606-[Se(beta)]

-3.34257

-3.34326

icsd-165725-[Co(tP28)]

-3.33344

-3.33051

icsd-43216-[Sn(tI2)]

-3.33302

-3.33288

icsd-76156-[bcc-W]

-3.3327

-3.33236

icsd-31829-[Graphite(3R)]

-3.33269

-3.3333

icsd-656457-[Po(hR1)]

-3.33268

-3.33331

icsd-653797-[Pu(mS34)]

-3.3324

-3.33286

icsd-24892-[N2]

-3.324

-3.32197

icsd-167204-[Ge(hP8)]

-3.32363

-3.32482

icsd-2091-[Se3S5]

-3.32327

-3.32717

icsd-26482-[N2(cP8)]

-3.3226

-3.3217

icsd-27249-[CO]

-3.32258

-3.32169

icsd-165132-[B28]

-3.31945

-3.32632

icsd-187431-[CaHg2]

-3.31482

-3.3143

icsd-56897-[SmNiSb]

-3.31474

-3.31422

icsd-37090-[S6]

-3.31214

-3.31409

icsd-609832-[P(black)]

-3.3

-3.29886

icsd-28540-[H2]

-3.27376

-3.2766

icsd-57192-[Cs(tP8)]

-3.26739

-3.26584

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

-3.26608

-3.2653

icsd-109018-[Cs(HP)]

-3.25308

-3.25359

icsd-43251-[S8(Fddd)]

-3.24361

-3.25018

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

-3.21094

-3.20945

icsd-162242-[Ca(III)]

-3.21089

-3.21008

icsd-182587-[Nickeline-NiAs]

-3.20442

-3.20499

icsd-31170-[C(P63mc)]

-3.20441

-3.20505

icsd-162256-[Ga]

-3.17153

-3.16972

icsd-88815-[Graphite(oS16)]

-3.16525

-3.17179

icsd-56503-[GaSb]

-3.14871

-3.15027

icsd-236662-[Sn]

-3.14861

-3.15017

icsd-188336-[(Ca8)xCa2]

-3.1441

-3.14193

icsd-62747-[B(hR12)]

-3.11684

-3.16919

icsd-15535-[O2(hR2)]

-3.10043

-3.10874

icsd-616526-[As]

-3.05846

-3.05701

icsd-43211-[Po(alpha)]

-3.05846

-3.05811

icsd-653045-[Se(gamma)]

-3.05846

-3.05704

icsd-181082-[C(P1)]

-3.05845

-3.05812

icsd-109027-[Sr(HP)]

-3.05844

-3.05812

icsd-245956-[Ge]

-3.03838

-3.03782

icsd-644520-[N2(epsilon)]

-3.02036

-3.02057

icsd-26463-[S12]

-2.9916

-3.00145

icsd-182732-[BN(P1)]

-2.93027

-2.93124

icsd-193439-[Graphite(2H)]

-2.92944

-2.92864

icsd-189436-[B(tP50)]

-2.88344

-2.88331

icsd-88820-[Si(HP)]

-2.82057

-2.81843

icsd-173517-[Ge(HP)]

-2.76312

-2.76232

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

-2.68314

-2.68362

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

-2.67929

-2.67603

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

-2.6636

-2.66215

icsd-245950-[Ge(cF136)]

-2.65627

-2.65662

icsd-185973-[C3N2]

-2.54978

-2.53989

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

33.9837

3.4745

3.4745

2.8151

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

76.7524

5.3043

5.3043

2.7279

90.0

90.0

90.0
Lattice constants [Bi] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

33.9837

3.4745

3.4745

2.8151

90.0

90.0

90.0
Lattice constants [Sm] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

149.1665

2.8513

2.8513

21.1868

90.0

90.0

120.0
Lattice constants [La] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

66.1801

2.8523

2.8523

9.3934

90.0

90.0

120.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

221.0072

6.046

6.046

6.046

90.0

90.0

90.0
Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

20.1277

2.7202

2.7202

2.7202

90.0

90.0

90.0
Lattice constants [fcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

65.872

4.0386

4.0386

4.0386

90.0

90.0

90.0
Lattice constants [bcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

33.8065

3.2335

3.2335

3.2335

90.0

90.0

90.0
Lattice constants [hcp] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

33.2668

2.849

2.849

4.7326

90.0

90.0

120.0

Elastic constants

Elastic constants [Sn(tI2)]

1

2

3

4

5

6

38.3

97.7

60.0

0.0

0.0

0.0

97.7

38.3

60.0

0.0

0.0

0.0

60.0

60.0

118.9

0.0

0.0

0.0

0.0

0.0

0.0

29.0

0.0

0.0

0.0

0.0

0.0

0.0

29.0

0.0

0.0

0.0

0.0

0.0

0.0

43.3
Elastic constants [Sn]

1

2

3

4

5

6

104.3

31.2

27.4

0.0

0.0

0.0

31.2

104.3

27.4

0.0

0.0

0.0

27.4

27.4

123.2

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

111.3

24.7

60.0

0.0

0.0

0.0

24.7

111.3

60.0

0.0

0.0

0.0

60.0

60.0

118.9

0.0

0.0

0.0

0.0

0.0

0.0

28.9

0.0

0.0

0.0

0.0

0.0

0.0

28.9

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Sm]

1

2

3

4

5

6

124.2

65.0

57.0

1.4

0.0

0.0

65.0

124.2

57.0

0.0

0.0

0.0

57.0

57.0

128.8

0.0

0.0

0.0

1.4

0.0

0.0

19.1

0.0

0.0

0.0

0.0

0.0

0.0

19.1

1.4

0.0

0.0

0.0

0.0

1.4

29.6
Elastic constants [La]

1

2

3

4

5

6

126.2

64.6

58.4

0.0

0.0

0.0

64.6

126.2

58.4

0.0

0.0

0.0

58.4

58.4

132.5

0.0

0.0

0.0

0.0

0.0

0.0

22.6

0.0

0.0

0.0

0.0

0.0

0.0

22.6

0.0

0.0

0.0

0.0

0.0

0.0

30.8
Elastic constants [diamond]

1

2

3

4

5

6

25.3

38.6

38.6

0.0

0.0

0.0

38.6

25.3

38.6

0.0

0.0

0.0

38.6

38.6

25.3

0.0

0.0

0.0

0.0

0.0

0.0

29.1

0.0

0.0

0.0

0.0

0.0

0.0

29.1

0.0

0.0

0.0

0.0

0.0

0.0

29.1
Elastic constants [sc]

1

2

3

4

5

6

137.3

22.7

22.7

0.0

0.0

0.0

22.7

137.3

22.7

0.0

0.0

0.0

22.7

22.7

137.3

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

119.7

65.7

65.7

0.0

0.0

0.0

65.7

119.7

65.7

0.0

0.0

0.0

65.7

65.7

119.7

0.0

0.0

0.0

0.0

0.0

0.0

36.3

0.0

0.0

0.0

0.0

0.0

0.0

36.3

0.0

0.0

0.0

0.0

0.0

0.0

36.3
Elastic constants [bcc]

1

2

3

4

5

6

37.1

79.2

79.2

0.0

0.0

0.0

79.2

37.1

79.2

0.0

0.0

0.0

79.2

79.2

37.1

0.0

0.0

0.0

0.0

0.0

0.0

39.2

0.0

0.0

0.0

0.0

0.0

0.0

39.2

0.0

0.0

0.0

0.0

0.0

0.0

39.2
Elastic constants [hcp]

1

2

3

4

5

6

120.3

66.1

55.0

0.0

0.0

0.0

66.1

120.3

55.0

0.0

0.0

0.0

55.0

55.0

120.9

0.0

0.0

0.0

0.0

0.0

0.0

11.1

0.0

0.0

0.0

0.0

0.0

0.0

11.1

0.0

0.0

0.0

0.0

0.0

0.0

27.1