polymlp-00190 (Y-2024-07-19)

Energy distribution

../../../../_images/distribution2818.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred643.png

Equation of state

../../../../_images/polymlp_eos643.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep643.png

Phonon density of states

../../../../_images/polymlp_phonon_dos643.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-652876-[hcp-Mg]

-4.16959

-4.16673

icsd-653381-[U]

-4.16957

-4.16671

icsd-31692-[Pu(mP16)]

-4.16955

-4.16678

icsd-189460-[MnP]

-4.16953

-4.16675

icsd-652633-[Sm]

-4.15992

-4.16399

icsd-161381-[K(HP)]

-4.15758

-4.1591

icsd-52916-[La]

-4.15758

-4.15908

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

-4.15462

-4.15691

icsd-52914-[ccp-Cu]

-4.14053

-4.14158

icsd-182587-[Nickeline-NiAs]

-4.14053

-4.14155

icsd-168172-[I(Immm)]

-4.14053

-4.14149

icsd-104296-[Hg(LT)]

-4.14053

-4.14139

icsd-639810-[In]

-4.14053

-4.14149

icsd-57192-[Cs(tP8)]

-4.1405

-4.14149

icsd-248500-[O2(mS4)]

-4.14047

-4.1414

icsd-108682-[Pr(hP6)]

-4.14035

-4.1439

icsd-31170-[C(P63mc)]

-4.12488

-4.12488

icsd-193439-[Graphite(2H)]

-4.12485

-4.12486

icsd-30606-[Se(beta)]

-4.11147

-4.11378

icsd-157920-[IrV]

-4.10675

-4.10976

icsd-187431-[CaHg2]

-4.10604

-4.10341

icsd-56897-[SmNiSb]

-4.10604

-4.1034

icsd-109012-[Li(cI16)]

-4.09455

-4.09745

icsd-189786-[Si(oS16)]

-4.0938

-4.0989

icsd-245956-[Ge]

-4.08524

-4.08634

icsd-2091-[Se3S5]

-4.07127

-4.07487

icsd-248474-[Pu(oF8)]

-4.05777

-4.05829

icsd-27249-[CO]

-4.05739

-4.05891

icsd-26482-[N2(cP8)]

-4.05738

-4.05894

icsd-43216-[Sn(tI2)]

-4.05004

-4.04794

icsd-648333-[Pa]

-4.05003

-4.04795

icsd-246446-[Bi(III)]

-4.05002

-4.04794

icsd-162256-[Ga]

-4.05

-4.04763

icsd-52412-[Sc]

-4.04999

-4.04763

icsd-236858-[O8]

-4.04995

-4.04764

icsd-105489-[FeB]

-4.04984

-4.04944

icsd-97742-[Sb2Te3]

-4.04957

-4.04741

icsd-76156-[bcc-W]

-4.04463

-4.0432

icsd-656457-[Po(hR1)]

-4.04462

-4.04306

icsd-31829-[Graphite(3R)]

-4.04462

-4.04295

icsd-194468-[I2]

-4.04461

-4.04305

icsd-644520-[N2(epsilon)]

-4.04459

-4.04299

icsd-15535-[O2(hR2)]

-4.01162

-4.01158

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

-4.00945

-4.00681

icsd-24892-[N2]

-4.00931

-4.00688

icsd-653797-[Pu(mS34)]

-4.00394

-4.01111

icsd-642937-[Mn(cP20)]

-3.98663

-3.99121

icsd-165132-[B28]

-3.98393

-3.98787

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

-3.97847

-3.9788

icsd-173517-[Ge(HP)]

-3.97316

-3.97038

icsd-52501-[Te(mP4)]

-3.9682

-3.96798

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

-3.96704

-3.97184

icsd-609832-[P(black)]

-3.96464

-3.96643

icsd-76041-[U(beta)]

-3.95458

-3.949

icsd-43539-[Ga(Cmcm)]

-3.94772

-3.94724

icsd-280872-[Ta(tP30)]

-3.94314

-3.93821

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

-3.94062

-3.94277

icsd-167204-[Ge(hP8)]

-3.93971

-3.9373

icsd-108326-[Cr3Si]

-3.91412

-3.90832

icsd-26463-[S12]

-3.88908

-3.88523

icsd-37090-[S6]

-3.88463

-3.86761

icsd-165725-[Co(tP28)]

-3.87622

-3.87666

icsd-28540-[H2]

-3.85237

-3.85283

icsd-42679-[Sb(mP4)]

-3.80733

-3.80748

icsd-189436-[B(tP50)]

-3.79333

-3.79379

icsd-109018-[Cs(HP)]

-3.73298

-3.72863

icsd-653719-[Bi]

-3.72007

-3.71452

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

-3.71667

-3.71507

icsd-162242-[Ca(III)]

-3.71663

-3.71484

icsd-236662-[Sn]

-3.71367

-3.71068

icsd-56503-[GaSb]

-3.71367

-3.71073

icsd-188336-[(Ca8)xCa2]

-3.61367

-3.61414

icsd-62747-[B(hR12)]

-3.61037

-3.61202

icsd-616526-[As]

-3.37342

-3.37109

icsd-43211-[Po(alpha)]

-3.37342

-3.37084

icsd-181082-[C(P1)]

-3.37342

-3.37084

icsd-109027-[Sr(HP)]

-3.37341

-3.37177

icsd-653045-[Se(gamma)]

-3.3734

-3.37108

icsd-88815-[Graphite(oS16)]

-3.27985

-3.28568

icsd-88820-[Si(HP)]

-2.98707

-2.9732

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

-2.95971

-2.98646

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

-2.18787

-2.18872

icsd-185973-[C3N2]

-1.97948

-1.9807

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

65.1874

4.1687

4.1687

3.7512

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

130.9445

6.2062

6.2062

3.3996

90.0

90.0

90.0
Lattice constants [Bi] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

65.1874

4.1687

4.1687

3.7512

90.0

90.0

90.0
Lattice constants [Sm] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

291.702

3.6052

3.6052

25.9145

90.0

90.0

120.0
Lattice constants [La] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

128.8054

3.5906

3.5906

11.5367

90.0

90.0

120.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

342.0313

6.9934

6.9934

6.9934

90.0

90.0

90.0
Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

34.5729

3.2577

3.2577

3.2577

90.0

90.0

90.0
Lattice constants [fcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

128.5824

5.0473

5.0473

5.0473

90.0

90.0

90.0
Lattice constants [bcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

65.5067

4.0311

4.0311

4.0311

90.0

90.0

90.0
Lattice constants [hcp] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

65.292

3.6448

3.6448

5.6751

90.0

90.0

120.0

Elastic constants

Elastic constants [Sn(tI2)]

1

2

3

4

5

6

23.4

71.4

32.4

0.0

0.0

0.0

71.4

23.4

32.4

0.0

0.0

0.0

32.4

32.4

55.4

0.0

0.0

0.0

0.0

0.0

0.0

19.7

0.0

0.0

0.0

0.0

0.0

0.0

19.7

0.0

0.0

0.0

0.0

0.0

0.0

27.6
Elastic constants [Sn]

1

2

3

4

5

6

80.0

6.9

20.0

0.0

0.0

0.0

6.9

80.0

20.0

0.0

0.0

0.0

20.0

20.0

68.2

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

75.7

19.0

32.4

0.0

0.0

0.0

19.0

75.7

32.4

0.0

0.0

0.0

32.4

32.4

55.4

0.0

0.0

0.0

0.0

0.0

0.0

19.7

0.0

0.0

0.0

0.0

0.0

0.0

19.7

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Sm]

1

2

3

4

5

6

78.0

22.3

21.0

1.5

0.0

0.0

22.3

77.8

20.9

0.0

0.0

0.0

21.0

20.9

76.3

0.0

0.0

0.0

1.5

0.0

0.0

20.0

0.0

0.0

0.0

0.0

0.0

0.0

19.9

1.5

0.0

0.0

0.0

0.0

1.5

26.4
Elastic constants [La]

1

2

3

4

5

6

74.7

20.6

17.1

0.0

0.0

0.0

20.6

74.7

17.1

0.0

0.0

0.0

17.1

17.1

75.8

0.0

0.0

0.0

0.0

0.0

0.0

21.5

0.0

0.0

0.0

0.0

0.0

0.0

21.5

0.0

0.0

0.0

0.0

0.0

0.0

27.0
Elastic constants [diamond]

1

2

3

4

5

6

0.0

30.4

30.4

0.0

0.0

0.0

30.4

0.0

30.4

0.0

0.0

0.0

30.4

30.4

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

42.9

14.3

14.3

0.0

0.0

0.0

14.3

42.9

14.3

0.0

0.0

0.0

14.3

14.3

42.9

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

53.5

28.4

28.4

0.0

0.0

0.0

28.4

53.5

28.4

0.0

0.0

0.0

28.4

28.4

53.5

0.0

0.0

0.0

0.0

0.0

0.0

30.0

0.0

0.0

0.0

0.0

0.0

0.0

30.0

0.0

0.0

0.0

0.0

0.0

0.0

30.0
Elastic constants [bcc]

1

2

3

4

5

6

21.4

39.6

39.6

0.0

0.0

0.0

39.6

21.4

39.6

0.0

0.0

0.0

39.6

39.6

21.4

0.0

0.0

0.0

0.0

0.0

0.0

21.5

0.0

0.0

0.0

0.0

0.0

0.0

21.5

0.0

0.0

0.0

0.0

0.0

0.0

21.5
Elastic constants [hcp]

1

2

3

4

5

6

80.0

25.5

31.7

0.0

0.0

0.0

25.5

80.0

31.7

0.0

0.0

0.0

31.7

31.7

85.0

0.0

0.0

0.0

0.0

0.0

0.0

20.8

0.0

0.0

0.0

0.0

0.0

0.0

20.7

0.0

0.0

0.0

0.0

0.0

0.0

26.5