polymlp-00285 (Sc-2024-07-19)

Energy distribution

../../../../_images/distribution2705.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred530.png

Equation of state

../../../../_images/polymlp_eos530.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep530.png

Phonon density of states

../../../../_images/polymlp_phonon_dos530.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-652876-[hcp-Mg]

-4.21983

-4.21971

icsd-653381-[U]

-4.21983

-4.21972

icsd-236858-[O8]

-4.21981

-4.2197

icsd-31692-[Pu(mP16)]

-4.21979

-4.21965

icsd-652633-[Sm]

-4.20603

-4.20579

icsd-52916-[La]

-4.19702

-4.19679

icsd-31170-[C(P63mc)]

-4.19702

-4.19679

icsd-161381-[K(HP)]

-4.19701

-4.19677

icsd-182587-[Nickeline-NiAs]

-4.19698

-4.19675

icsd-104296-[Hg(LT)]

-4.17203

-4.17193

icsd-52914-[ccp-Cu]

-4.17203

-4.172

icsd-168172-[I(Immm)]

-4.17203

-4.17199

icsd-42679-[Sb(mP4)]

-4.17202

-4.17201

icsd-246446-[Bi(III)]

-4.17202

-4.17199

icsd-57192-[Cs(tP8)]

-4.17202

-4.17199

icsd-248500-[O2(mS4)]

-4.17201

-4.17197

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

-4.17199

-4.17198

icsd-639810-[In]

-4.17197

-4.17195

icsd-108682-[Pr(hP6)]

-4.17194

-4.17184

icsd-189786-[Si(oS16)]

-4.17191

-4.17436

icsd-187431-[CaHg2]

-4.16445

-4.16428

icsd-56897-[SmNiSb]

-4.16443

-4.16421

icsd-157920-[IrV]

-4.15102

-4.15074

icsd-109012-[Li(cI16)]

-4.15084

-4.152

icsd-2091-[Se3S5]

-4.13477

-4.13681

icsd-194468-[I2]

-4.11595

-4.11576

icsd-52412-[Sc]

-4.11594

-4.11564

icsd-162256-[Ga]

-4.11593

-4.11563

icsd-105489-[FeB]

-4.11592

-4.11572

icsd-648333-[Pa]

-4.11591

-4.1156

icsd-76156-[bcc-W]

-4.11588

-4.11585

icsd-656457-[Po(hR1)]

-4.11588

-4.11585

icsd-97742-[Sb2Te3]

-4.11585

-4.11574

icsd-43216-[Sn(tI2)]

-4.11582

-4.11545

icsd-248474-[Pu(oF8)]

-4.11132

-4.1112

icsd-26482-[N2(cP8)]

-4.09967

-4.1006

icsd-27249-[CO]

-4.09966

-4.10056

icsd-280872-[Ta(tP30)]

-4.08666

-4.0868

icsd-189436-[B(tP50)]

-4.07456

-4.07466

icsd-653797-[Pu(mS34)]

-4.07151

-4.07227

icsd-642937-[Mn(cP20)]

-4.04801

-4.04799

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

-4.04151

-4.0422

icsd-609832-[P(black)]

-4.03097

-4.03123

icsd-43251-[S8(Fddd)]

-4.0272

-4.02751

icsd-52501-[Te(mP4)]

-4.02586

-4.02538

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

-4.01915

-4.01899

icsd-76041-[U(beta)]

-4.01336

-4.0125

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

-4.00755

-4.0068

icsd-43539-[Ga(Cmcm)]

-3.99894

-3.99878

icsd-30606-[Se(beta)]

-3.9944

-3.99651

icsd-108326-[Cr3Si]

-3.97956

-3.97922

icsd-165725-[Co(tP28)]

-3.93779

-3.93721

icsd-644520-[N2(epsilon)]

-3.91932

-3.91977

icsd-37090-[S6]

-3.91374

-3.91357

icsd-189460-[MnP]

-3.85149

-3.85116

icsd-653719-[Bi]

-3.82557

-3.82516

icsd-236662-[Sn]

-3.82552

-3.82528

icsd-56503-[GaSb]

-3.82551

-3.82527

icsd-62747-[B(hR12)]

-3.81514

-3.8152

icsd-109018-[Cs(HP)]

-3.81261

-3.81239

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

-3.80464

-3.80411

icsd-188336-[(Ca8)xCa2]

-3.70779

-3.70763

icsd-245956-[Ge]

-3.55049

-3.55098

icsd-173517-[Ge(HP)]

-3.48614

-3.48699

icsd-185973-[C3N2]

-3.48092

-3.48093

icsd-616526-[As]

-3.47678

-3.47652

icsd-181082-[C(P1)]

-3.47678

-3.4764

icsd-43211-[Po(alpha)]

-3.47677

-3.4764

icsd-31829-[Graphite(3R)]

-3.47676

-3.47649

icsd-653045-[Se(gamma)]

-3.47676

-3.47649

icsd-182732-[BN(P1)]

-3.47672

-3.47663

icsd-162242-[Ca(III)]

-3.47662

-3.47659

icsd-109027-[Sr(HP)]

-3.47661

-3.47656

icsd-165132-[B28]

-3.42464

-3.42545

icsd-193439-[Graphite(2H)]

-3.38506

-3.38544

icsd-26463-[S12]

-3.35439

-3.35423

icsd-245950-[Ge(cF136)]

-3.33862

-3.3386

icsd-88815-[Graphite(oS16)]

-3.33801

-3.3381

icsd-28540-[H2]

-3.18413

-3.18569

icsd-88820-[Si(HP)]

-3.1458

-3.14623

icsd-24892-[N2]

-2.95892

-2.95859

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

-2.29897

-2.30028

icsd-167204-[Ge(hP8)]

-2.28383

-2.28571

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

-2.26789

-2.26998

icsd-15535-[O2(hR2)]

-2.26789

-2.27004

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

-2.25577

-2.25485

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

48.7976

3.6922

3.6922

3.5795

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

96.2747

5.5773

5.5773

3.095

90.0

90.0

90.0
Lattice constants [Bi] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

48.7976

3.6922

3.6922

3.5795

90.0

90.0

90.0
Lattice constants [Sm] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

217.8229

3.2843

3.2843

23.3172

90.0

90.0

120.0
Lattice constants [La] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

96.8086

3.2737

3.2737

10.4304

90.0

90.0

120.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

248.8809

6.2902

6.2902

6.2902

90.0

90.0

90.0
Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

25.4081

2.9398

2.9398

2.9398

90.0

90.0

90.0
Lattice constants [fcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

96.9176

4.5934

4.5934

4.5934

90.0

90.0

90.0
Lattice constants [bcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

48.8042

3.6544

3.6544

3.6544

90.0

90.0

90.0
Lattice constants [hcp] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

48.4363

3.3017

3.3017

5.1307

90.0

90.0

120.0

Elastic constants

Elastic constants [Sn(tI2)]

1

2

3

4

5

6

49.5

64.9

53.6

0.0

0.0

0.0

64.9

49.5

53.6

0.0

0.0

0.0

53.6

53.6

57.2

0.0

0.0

0.0

0.0

0.0

0.0

28.2

0.0

0.0

0.0

0.0

0.0

0.0

28.2

0.0

0.0

0.0

0.0

0.0

0.0

30.8
Elastic constants [Sn]

1

2

3

4

5

6

96.1

10.5

21.3

0.0

0.0

0.0

10.5

96.1

21.3

0.0

0.0

0.0

21.3

21.3

117.3

0.0

0.0

0.0

0.0

0.0

0.0

2.8

0.0

0.0

0.0

0.0

0.0

0.0

2.8

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Bi]

1

2

3

4

5

6

86.3

28.1

53.6

0.0

0.0

0.0

28.1

86.3

53.6

0.0

0.0

0.0

53.6

53.6

57.2

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

0.0
Elastic constants [Sm]

1

2

3

4

5

6

102.1

37.1

38.1

4.6

0.0

0.0

37.1

102.1

38.1

0.0

0.0

0.0

38.1

38.1

103.2

0.0

0.0

0.0

4.6

0.0

0.0

25.8

0.0

0.0

0.0

0.0

0.0

0.0

25.9

4.7

0.0

0.0

0.0

0.0

4.7

32.1
Elastic constants [La]

1

2

3

4

5

6

94.5

35.0

33.1

0.0

0.0

0.0

35.0

94.5

33.1

0.0

0.0

0.0

33.1

33.1

102.7

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

29.3
Elastic constants [diamond]

1

2

3

4

5

6

0.0

34.9

34.9

0.0

0.0

0.0

34.9

0.0

34.9

0.0

0.0

0.0

34.9

34.9

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

0.0
Elastic constants [sc]

1

2

3

4

5

6

40.0

38.6

38.6

0.0

0.0

0.0

38.6

40.0

38.6

0.0

0.0

0.0

38.6

38.6

40.0

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 [fcc]

1

2

3

4

5

6

75.2

48.2

48.2

0.0

0.0

0.0

48.2

75.2

48.2

0.0

0.0

0.0

48.2

48.2

75.2

0.0

0.0

0.0

0.0

0.0

0.0

30.4

0.0

0.0

0.0

0.0

0.0

0.0

30.4

0.0

0.0

0.0

0.0

0.0

0.0

30.4
Elastic constants [bcc]

1

2

3

4

5

6

52.2

57.1

57.1

0.0

0.0

0.0

57.1

52.2

57.1

0.0

0.0

0.0

57.1

57.1

52.2

0.0

0.0

0.0

0.0

0.0

0.0

28.6

0.0

0.0

0.0

0.0

0.0

0.0

28.6

0.0

0.0

0.0

0.0

0.0

0.0

28.6
Elastic constants [hcp]

1

2

3

4

5

6

102.9

29.2

34.3

0.0

0.0

0.0

29.2

102.9

34.3

0.0

0.0

0.0

34.3

34.3

98.5

0.0

0.0

0.0

0.0

0.0

0.0

30.8

0.0

0.0

0.0

0.0

0.0

0.0

30.8

0.0

0.0

0.0

0.0

0.0

0.0

36.7