polymlp-00284 (Sc-2024-07-19)

Energy distribution

../../../../_images/distribution2704.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred529.png

Equation of state

../../../../_images/polymlp_eos529.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep529.png

Phonon density of states

../../../../_images/polymlp_phonon_dos529.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-652876-[hcp-Mg]

-4.21998

-4.21971

icsd-653381-[U]

-4.21998

-4.21972

icsd-236858-[O8]

-4.21997

-4.2197

icsd-31692-[Pu(mP16)]

-4.21995

-4.21965

icsd-652633-[Sm]

-4.20576

-4.20579

icsd-52916-[La]

-4.1971

-4.19679

icsd-31170-[C(P63mc)]

-4.19709

-4.19679

icsd-161381-[K(HP)]

-4.19708

-4.19677

icsd-182587-[Nickeline-NiAs]

-4.19706

-4.19675

icsd-189786-[Si(oS16)]

-4.1733

-4.17436

icsd-104296-[Hg(LT)]

-4.172

-4.17193

icsd-52914-[ccp-Cu]

-4.172

-4.172

icsd-168172-[I(Immm)]

-4.172

-4.17199

icsd-42679-[Sb(mP4)]

-4.172

-4.17201

icsd-246446-[Bi(III)]

-4.17199

-4.17199

icsd-57192-[Cs(tP8)]

-4.17199

-4.17199

icsd-248500-[O2(mS4)]

-4.17198

-4.17197

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

-4.17196

-4.17198

icsd-639810-[In]

-4.17194

-4.17195

icsd-108682-[Pr(hP6)]

-4.17189

-4.17184

icsd-187431-[CaHg2]

-4.16443

-4.16428

icsd-56897-[SmNiSb]

-4.16441

-4.16421

icsd-157920-[IrV]

-4.15085

-4.15074

icsd-109012-[Li(cI16)]

-4.1503

-4.152

icsd-2091-[Se3S5]

-4.13497

-4.13681

icsd-76156-[bcc-W]

-4.11593

-4.11585

icsd-656457-[Po(hR1)]

-4.11593

-4.11585

icsd-194468-[I2]

-4.1159

-4.11576

icsd-105489-[FeB]

-4.11589

-4.11572

icsd-97742-[Sb2Te3]

-4.11586

-4.11574

icsd-52412-[Sc]

-4.11586

-4.11564

icsd-162256-[Ga]

-4.11585

-4.11563

icsd-648333-[Pa]

-4.11583

-4.1156

icsd-43216-[Sn(tI2)]

-4.11577

-4.11545

icsd-248474-[Pu(oF8)]

-4.11141

-4.1112

icsd-26482-[N2(cP8)]

-4.09978

-4.1006

icsd-27249-[CO]

-4.09977

-4.10056

icsd-280872-[Ta(tP30)]

-4.08589

-4.0868

icsd-189436-[B(tP50)]

-4.0747

-4.07466

icsd-653797-[Pu(mS34)]

-4.0716

-4.07227

icsd-642937-[Mn(cP20)]

-4.04785

-4.04799

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

-4.04155

-4.0422

icsd-609832-[P(black)]

-4.03097

-4.03123

icsd-43251-[S8(Fddd)]

-4.02726

-4.02751

icsd-52501-[Te(mP4)]

-4.02583

-4.02538

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

-4.01886

-4.01899

icsd-76041-[U(beta)]

-4.01284

-4.0125

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

-4.0073

-4.0068

icsd-43539-[Ga(Cmcm)]

-3.99925

-3.99878

icsd-30606-[Se(beta)]

-3.99352

-3.99651

icsd-108326-[Cr3Si]

-3.97933

-3.97922

icsd-165725-[Co(tP28)]

-3.93789

-3.93721

icsd-644520-[N2(epsilon)]

-3.91935

-3.91977

icsd-37090-[S6]

-3.91791

-3.91357

icsd-189460-[MnP]

-3.85155

-3.85116

icsd-236662-[Sn]

-3.82584

-3.82528

icsd-56503-[GaSb]

-3.82583

-3.82527

icsd-653719-[Bi]

-3.82556

-3.82516

icsd-62747-[B(hR12)]

-3.81504

-3.8152

icsd-109018-[Cs(HP)]

-3.81283

-3.81239

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

-3.8049

-3.80411

icsd-188336-[(Ca8)xCa2]

-3.70769

-3.70763

icsd-245956-[Ge]

-3.55523

-3.55098

icsd-173517-[Ge(HP)]

-3.48545

-3.48699

icsd-185973-[C3N2]

-3.48052

-3.48093

icsd-162242-[Ca(III)]

-3.47678

-3.47659

icsd-109027-[Sr(HP)]

-3.47678

-3.47656

icsd-182732-[BN(P1)]

-3.47676

-3.47663

icsd-181082-[C(P1)]

-3.47671

-3.4764

icsd-616526-[As]

-3.47671

-3.47652

icsd-43211-[Po(alpha)]

-3.47671

-3.4764

icsd-31829-[Graphite(3R)]

-3.4767

-3.47649

icsd-653045-[Se(gamma)]

-3.47669

-3.47649

icsd-165132-[B28]

-3.42557

-3.42545

icsd-193439-[Graphite(2H)]

-3.38497

-3.38544

icsd-26463-[S12]

-3.3547

-3.35423

icsd-245950-[Ge(cF136)]

-3.33873

-3.3386

icsd-88815-[Graphite(oS16)]

-3.33824

-3.3381

icsd-28540-[H2]

-3.18419

-3.18569

icsd-88820-[Si(HP)]

-3.14585

-3.14623

icsd-24892-[N2]

-2.95934

-2.95859

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

-2.29934

-2.30028

icsd-167204-[Ge(hP8)]

-2.28397

-2.28571

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

-2.26798

-2.26998

icsd-15535-[O2(hR2)]

-2.26795

-2.27004

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

-2.25529

-2.25485

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

48.8036

3.6736

3.6736

3.6164

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

96.2755

5.5767

5.5767

3.0957

90.0

90.0

90.0
Lattice constants [Bi] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

96.9245

4.5935

4.5935

4.5935

90.0

90.0

90.0
Lattice constants [Sm] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

217.8697

3.2844

3.2844

23.3218

90.0

90.0

120.0
Lattice constants [La] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

96.8149

3.2742

3.2742

10.4277

90.0

90.0

120.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

249.6048

6.2963

6.2963

6.2963

90.0

90.0

90.0
Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

25.4305

2.9407

2.9407

2.9407

90.0

90.0

90.0
Lattice constants [fcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

96.9246

4.5935

4.5935

4.5935

90.0

90.0

90.0
Lattice constants [bcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

48.799

3.6543

3.6543

3.6543

90.0

90.0

90.0
Lattice constants [hcp] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

48.4444

3.3015

3.3015

5.1321

90.0

90.0

120.0

Elastic constants

Elastic constants [Sn(tI2)]

1

2

3

4

5

6

50.0

58.2

54.1

0.0

0.0

0.0

58.2

50.0

54.1

0.0

0.0

0.0

54.1

54.1

56.8

0.0

0.0

0.0

0.0

0.0

0.0

28.5

0.0

0.0

0.0

0.0

0.0

0.0

28.5

0.0

0.0

0.0

0.0

0.0

0.0

29.8
Elastic constants [Sn]

1

2

3

4

5

6

90.2

5.1

18.5

0.0

0.0

0.0

5.1

90.2

18.5

0.0

0.0

0.0

18.5

18.5

135.1

0.0

0.0

0.0

0.0

0.0

0.0

4.0

0.0

0.0

0.0

0.0

0.0

0.0

4.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Bi]

1

2

3

4

5

6

72.4

44.6

44.6

0.0

0.0

0.0

44.6

72.4

44.6

0.0

0.0

0.0

44.6

44.6

72.4

0.0

0.0

0.0

0.0

0.0

0.0

29.5

0.0

0.0

0.0

0.0

0.0

0.0

29.5

0.0

0.0

0.0

0.0

0.0

0.0

29.5
Elastic constants [Sm]

1

2

3

4

5

6

97.3

32.1

35.1

3.5

0.0

0.0

32.1

97.1

35.0

0.0

0.0

0.0

35.1

35.0

97.1

0.1

0.0

0.0

3.5

0.0

0.1

24.9

0.0

0.0

0.0

0.0

0.0

0.0

24.9

3.3

0.0

0.0

0.0

0.0

3.3

32.3
Elastic constants [La]

1

2

3

4

5

6

92.5

31.5

33.8

0.0

0.0

0.0

31.5

92.5

33.8

0.0

0.0

0.0

33.8

33.8

97.3

0.0

0.0

0.0

0.0

0.0

0.0

23.1

0.0

0.0

0.0

0.0

0.0

0.0

23.1

0.0

0.0

0.0

0.0

0.0

0.0

30.6
Elastic constants [diamond]

1

2

3

4

5

6

0.0

33.7

33.7

0.0

0.0

0.0

33.7

0.0

33.7

0.0

0.0

0.0

33.7

33.7

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

0.0
Elastic constants [sc]

1

2

3

4

5

6

33.9

36.6

36.6

0.0

0.0

0.0

36.6

33.9

36.6

0.0

0.0

0.0

36.6

36.6

33.9

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

72.4

44.6

44.6

0.0

0.0

0.0

44.6

72.4

44.6

0.0

0.0

0.0

44.6

44.6

72.4

0.0

0.0

0.0

0.0

0.0

0.0

29.5

0.0

0.0

0.0

0.0

0.0

0.0

29.5

0.0

0.0

0.0

0.0

0.0

0.0

29.5
Elastic constants [bcc]

1

2

3

4

5

6

53.3

55.6

55.6

0.0

0.0

0.0

55.6

53.3

55.6

0.0

0.0

0.0

55.6

55.6

53.3

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 [hcp]

1

2

3

4

5

6

109.6

30.8

36.3

0.0

0.0

0.0

30.8

109.7

36.3

0.0

0.0

0.0

36.3

36.3

86.6

0.0

0.0

0.0

0.0

0.0

0.0

28.7

0.0

0.0

0.0

0.0

0.0

0.0

28.7

0.0

0.0

0.0

0.0

0.0

0.0

38.3