polymlp-00096 (Al-2024-06-05)

Energy distribution

../../../../_images/distribution2203.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred28.png

Equation of state

../../../../_images/polymlp_eos28.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep28.png

Phonon density of states

../../../../_images/polymlp_phonon_dos28.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-52914-[ccp-Cu]

-3.42772

-3.42526

icsd-248500-[O2(mS4)]

-3.4277

-3.4271

icsd-236858-[O8]

-3.42769

-3.42763

icsd-194468-[I2]

-3.42769

-3.42527

icsd-42679-[Sb(mP4)]

-3.42765

-3.42525

icsd-168172-[I(Immm)]

-3.42764

-3.42781

icsd-639810-[In]

-3.42762

-3.42781

icsd-52501-[Te(mP4)]

-3.42761

-3.4276

icsd-157920-[IrV]

-3.4276

-3.42781

icsd-189786-[Si(oS16)]

-3.42759

-3.4278

icsd-108682-[Pr(hP6)]

-3.42753

-3.42836

icsd-104296-[Hg(LT)]

-3.42753

-3.42852

icsd-161381-[K(HP)]

-3.41377

-3.41466

icsd-52916-[La]

-3.41376

-3.41463

icsd-652633-[Sm]

-3.40856

-3.4106

icsd-653381-[U]

-3.39717

-3.39616

icsd-189460-[MnP]

-3.39716

-3.39617

icsd-652876-[hcp-Mg]

-3.39715

-3.39616

icsd-31692-[Pu(mP16)]

-3.39713

-3.3946

icsd-248474-[Pu(oF8)]

-3.38429

-3.38532

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

-3.3753

-3.37719

icsd-109012-[Li(cI16)]

-3.37062

-3.36944

icsd-642937-[Mn(cP20)]

-3.36449

-3.36557

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

-3.36069

-3.36407

icsd-280872-[Ta(tP30)]

-3.36067

-3.36402

icsd-76041-[U(beta)]

-3.36052

-3.364

icsd-246446-[Bi(III)]

-3.35497

-3.35409

icsd-648333-[Pa]

-3.35494

-3.35407

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

-3.3549

-3.3545

icsd-653719-[Bi]

-3.35486

-3.35535

icsd-97742-[Sb2Te3]

-3.35481

-3.35493

icsd-52412-[Sc]

-3.35479

-3.35536

icsd-105489-[FeB]

-3.35478

-3.35539

icsd-108326-[Cr3Si]

-3.35016

-3.34838

icsd-43539-[Ga(Cmcm)]

-3.34333

-3.34598

icsd-30606-[Se(beta)]

-3.34255

-3.34326

icsd-165725-[Co(tP28)]

-3.33369

-3.33051

icsd-43216-[Sn(tI2)]

-3.33301

-3.33288

icsd-76156-[bcc-W]

-3.33269

-3.33236

icsd-31829-[Graphite(3R)]

-3.33268

-3.3333

icsd-656457-[Po(hR1)]

-3.33267

-3.33331

icsd-653797-[Pu(mS34)]

-3.33242

-3.33286

icsd-24892-[N2]

-3.32388

-3.32197

icsd-167204-[Ge(hP8)]

-3.32354

-3.32482

icsd-2091-[Se3S5]

-3.32278

-3.32717

icsd-26482-[N2(cP8)]

-3.32255

-3.3217

icsd-27249-[CO]

-3.32254

-3.32169

icsd-165132-[B28]

-3.31917

-3.32632

icsd-187431-[CaHg2]

-3.31482

-3.3143

icsd-56897-[SmNiSb]

-3.31475

-3.31422

icsd-37090-[S6]

-3.31226

-3.31409

icsd-609832-[P(black)]

-3.30014

-3.29886

icsd-28540-[H2]

-3.27353

-3.2766

icsd-57192-[Cs(tP8)]

-3.26728

-3.26584

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

-3.26598

-3.2653

icsd-109018-[Cs(HP)]

-3.25306

-3.25359

icsd-43251-[S8(Fddd)]

-3.24275

-3.25018

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

-3.21089

-3.20945

icsd-162242-[Ca(III)]

-3.21084

-3.21008

icsd-182587-[Nickeline-NiAs]

-3.20436

-3.20499

icsd-31170-[C(P63mc)]

-3.20435

-3.20505

icsd-162256-[Ga]

-3.17174

-3.16972

icsd-88815-[Graphite(oS16)]

-3.16517

-3.17179

icsd-56503-[GaSb]

-3.14846

-3.15027

icsd-236662-[Sn]

-3.14836

-3.15017

icsd-188336-[(Ca8)xCa2]

-3.14406

-3.14193

icsd-62747-[B(hR12)]

-3.11646

-3.16919

icsd-15535-[O2(hR2)]

-3.09961

-3.10874

icsd-616526-[As]

-3.05849

-3.05701

icsd-43211-[Po(alpha)]

-3.05849

-3.05811

icsd-653045-[Se(gamma)]

-3.05848

-3.05704

icsd-181082-[C(P1)]

-3.05847

-3.05812

icsd-109027-[Sr(HP)]

-3.05846

-3.05812

icsd-245956-[Ge]

-3.03887

-3.03782

icsd-644520-[N2(epsilon)]

-3.0205

-3.02057

icsd-26463-[S12]

-2.99058

-3.00145

icsd-182732-[BN(P1)]

-2.93025

-2.93124

icsd-193439-[Graphite(2H)]

-2.92932

-2.92864

icsd-189436-[B(tP50)]

-2.88327

-2.88331

icsd-88820-[Si(HP)]

-2.82068

-2.81843

icsd-173517-[Ge(HP)]

-2.76225

-2.76232

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

-2.68322

-2.68362

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

-2.67928

-2.67603

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

-2.66363

-2.66215

icsd-245950-[Ge(cF136)]

-2.65629

-2.65662

icsd-185973-[C3N2]

-2.55026

-2.53989

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

33.9852

3.4743

3.4743

2.8156

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

76.7597

5.3044

5.3044

2.7281

90.0

90.0

90.0
Lattice constants [Bi] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

33.9852

3.4743

3.4743

2.8156

90.0

90.0

90.0
Lattice constants [Sm] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

149.1728

2.8511

2.8511

21.1908

90.0

90.0

120.0
Lattice constants [La] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

66.1837

2.8522

2.8522

9.3942

90.0

90.0

120.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

220.9769

6.0457

6.0457

6.0457

90.0

90.0

90.0
Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

20.1284

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

65.8698

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

33.8054

3.2334

3.2334

3.2334

90.0

90.0

90.0
Lattice constants [hcp] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

33.2651

2.8484

2.8484

4.7343

90.0

90.0

120.0

Elastic constants

Elastic constants [Sn(tI2)]

1

2

3

4

5

6

40.9

98.9

61.8

0.0

0.0

0.0

98.9

40.9

61.8

0.0

0.0

0.0

61.8

61.8

121.7

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

42.4
Elastic constants [Sn]

1

2

3

4

5

6

102.5

30.8

27.4

0.0

0.0

0.0

30.8

102.5

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

112.4

27.5

61.8

0.0

0.0

0.0

27.5

112.4

61.8

0.0

0.0

0.0

61.8

61.8

121.7

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

122.6

63.6

57.0

1.4

0.0

0.0

63.6

122.6

57.0

0.0

0.0

0.0

57.0

57.0

127.8

0.0

0.0

0.0

1.4

0.0

0.0

19.0

0.0

0.0

0.0

0.0

0.0

0.0

19.0

1.4

0.0

0.0

0.0

0.0

1.4

29.5
Elastic constants [La]

1

2

3

4

5

6

124.7

63.4

58.3

0.0

0.0

0.0

63.4

124.7

58.3

0.0

0.0

0.0

58.3

58.3

131.5

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

30.7
Elastic constants [diamond]

1

2

3

4

5

6

24.8

38.1

38.1

0.0

0.0

0.0

38.1

24.8

38.1

0.0

0.0

0.0

38.1

38.1

24.8

0.0

0.0

0.0

0.0

0.0

0.0

28.8

0.0

0.0

0.0

0.0

0.0

0.0

28.8

0.0

0.0

0.0

0.0

0.0

0.0

28.8
Elastic constants [sc]

1

2

3

4

5

6

136.8

22.0

22.0

0.0

0.0

0.0

22.0

136.8

22.0

0.0

0.0

0.0

22.0

22.0

136.8

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

65.5

65.5

0.0

0.0

0.0

65.5

119.7

65.5

0.0

0.0

0.0

65.5

65.5

119.7

0.0

0.0

0.0

0.0

0.0

0.0

36.2

0.0

0.0

0.0

0.0

0.0

0.0

36.2

0.0

0.0

0.0

0.0

0.0

0.0

36.2
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

38.5

0.0

0.0

0.0

0.0

0.0

0.0

38.5

0.0

0.0

0.0

0.0

0.0

0.0

38.5
Elastic constants [hcp]

1

2

3

4

5

6

118.4

64.4

55.2

0.0

0.0

0.0

64.4

118.4

55.2

0.0

0.0

0.0

55.2

55.2

120.1

0.0

0.0

0.0

0.0

0.0

0.0

10.9

0.0

0.0

0.0

0.0

0.0

0.0

10.9

0.0

0.0

0.0

0.0

0.0

0.0

27.0