polymlp-00156 (Y-2024-07-19)

Energy distribution

../../../../_images/distribution2815.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred640.png

Equation of state

../../../../_images/polymlp_eos640.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep640.png

Phonon density of states

../../../../_images/polymlp_phonon_dos640.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-652876-[hcp-Mg]

-4.16901

-4.16673

icsd-653381-[U]

-4.16899

-4.16671

icsd-31692-[Pu(mP16)]

-4.16897

-4.16678

icsd-189460-[MnP]

-4.16894

-4.16675

icsd-652633-[Sm]

-4.16021

-4.16399

icsd-161381-[K(HP)]

-4.15739

-4.1591

icsd-52916-[La]

-4.15739

-4.15908

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

-4.1554

-4.15691

icsd-52914-[ccp-Cu]

-4.14057

-4.14158

icsd-182587-[Nickeline-NiAs]

-4.14056

-4.14155

icsd-168172-[I(Immm)]

-4.14056

-4.14149

icsd-104296-[Hg(LT)]

-4.14056

-4.14139

icsd-639810-[In]

-4.14056

-4.14149

icsd-57192-[Cs(tP8)]

-4.14053

-4.14149

icsd-248500-[O2(mS4)]

-4.1405

-4.1414

icsd-108682-[Pr(hP6)]

-4.1404

-4.1439

icsd-31170-[C(P63mc)]

-4.12294

-4.12488

icsd-193439-[Graphite(2H)]

-4.12293

-4.12486

icsd-30606-[Se(beta)]

-4.11162

-4.11378

icsd-157920-[IrV]

-4.10798

-4.10976

icsd-187431-[CaHg2]

-4.10545

-4.10341

icsd-56897-[SmNiSb]

-4.10545

-4.1034

icsd-109012-[Li(cI16)]

-4.09601

-4.09745

icsd-189786-[Si(oS16)]

-4.09424

-4.0989

icsd-245956-[Ge]

-4.08587

-4.08634

icsd-2091-[Se3S5]

-4.07081

-4.07487

icsd-248474-[Pu(oF8)]

-4.05937

-4.05829

icsd-27249-[CO]

-4.05816

-4.05891

icsd-26482-[N2(cP8)]

-4.05815

-4.05894

icsd-43216-[Sn(tI2)]

-4.05067

-4.04794

icsd-648333-[Pa]

-4.05066

-4.04795

icsd-246446-[Bi(III)]

-4.05065

-4.04794

icsd-162256-[Ga]

-4.05064

-4.04763

icsd-52412-[Sc]

-4.05064

-4.04763

icsd-236858-[O8]

-4.05059

-4.04764

icsd-105489-[FeB]

-4.05048

-4.04944

icsd-97742-[Sb2Te3]

-4.05024

-4.04741

icsd-76156-[bcc-W]

-4.04506

-4.0432

icsd-31829-[Graphite(3R)]

-4.04506

-4.04295

icsd-656457-[Po(hR1)]

-4.04505

-4.04306

icsd-194468-[I2]

-4.04504

-4.04305

icsd-644520-[N2(epsilon)]

-4.04502

-4.04299

icsd-15535-[O2(hR2)]

-4.01195

-4.01158

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

-4.00847

-4.00681

icsd-24892-[N2]

-4.00842

-4.00688

icsd-653797-[Pu(mS34)]

-4.0015

-4.01111

icsd-642937-[Mn(cP20)]

-3.98634

-3.99121

icsd-165132-[B28]

-3.98099

-3.98787

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

-3.97665

-3.9788

icsd-52501-[Te(mP4)]

-3.96905

-3.96798

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

-3.96763

-3.97184

icsd-609832-[P(black)]

-3.96481

-3.96643

icsd-173517-[Ge(HP)]

-3.96317

-3.97038

icsd-76041-[U(beta)]

-3.95135

-3.949

icsd-43539-[Ga(Cmcm)]

-3.94454

-3.94724

icsd-167204-[Ge(hP8)]

-3.94312

-3.9373

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

-3.9402

-3.94277

icsd-280872-[Ta(tP30)]

-3.93999

-3.93821

icsd-108326-[Cr3Si]

-3.91829

-3.90832

icsd-26463-[S12]

-3.89255

-3.88523

icsd-37090-[S6]

-3.88531

-3.86761

icsd-165725-[Co(tP28)]

-3.87798

-3.87666

icsd-28540-[H2]

-3.85179

-3.85283

icsd-42679-[Sb(mP4)]

-3.80875

-3.80748

icsd-189436-[B(tP50)]

-3.79372

-3.79379

icsd-109018-[Cs(HP)]

-3.73117

-3.72863

icsd-653719-[Bi]

-3.72095

-3.71452

icsd-56503-[GaSb]

-3.71405

-3.71073

icsd-236662-[Sn]

-3.71403

-3.71068

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

-3.71383

-3.71507

icsd-162242-[Ca(III)]

-3.71376

-3.71484

icsd-188336-[(Ca8)xCa2]

-3.61376

-3.61414

icsd-62747-[B(hR12)]

-3.60967

-3.61202

icsd-181082-[C(P1)]

-3.37322

-3.37084

icsd-43211-[Po(alpha)]

-3.37322

-3.37084

icsd-616526-[As]

-3.37321

-3.37109

icsd-653045-[Se(gamma)]

-3.37317

-3.37108

icsd-109027-[Sr(HP)]

-3.37309

-3.37177

icsd-88815-[Graphite(oS16)]

-3.28845

-3.28568

icsd-88820-[Si(HP)]

-2.98477

-2.9732

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

-2.94083

-2.98646

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

-2.19007

-2.18872

icsd-185973-[C3N2]

-1.98203

-1.9807

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

65.1689

4.1677

4.1677

3.7519

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

131.014

6.2126

6.2126

3.3944

90.0

90.0

90.0
Lattice constants [Bi] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

65.1689

4.1677

4.1677

3.7519

90.0

90.0

90.0
Lattice constants [Sm] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

291.5155

3.6067

3.6067

25.8764

90.0

90.0

120.0
Lattice constants [La] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

128.8222

3.5914

3.5914

11.5328

90.0

90.0

120.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

344.8801

7.0128

7.0128

7.0128

90.0

90.0

90.0
Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

34.3924

3.252

3.252

3.252

90.0

90.0

90.0
Lattice constants [fcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

128.6388

5.0481

5.0481

5.0481

90.0

90.0

90.0
Lattice constants [bcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

65.4634

4.0303

4.0303

4.0303

90.0

90.0

90.0
Lattice constants [hcp] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

65.239

3.6443

3.6443

5.6722

90.0

90.0

120.0

Elastic constants

Elastic constants [Sn(tI2)]

1

2

3

4

5

6

22.8

66.2

29.8

0.0

0.0

0.0

66.2

22.8

29.8

0.0

0.0

0.0

29.8

29.8

51.7

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

19.7

0.0

0.0

0.0

0.0

0.0

0.0

24.8
Elastic constants [Sn]

1

2

3

4

5

6

84.8

6.6

14.0

0.0

0.0

0.0

6.6

84.8

14.0

0.0

0.0

0.0

14.0

14.0

52.9

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 [Bi]

1

2

3

4

5

6

70.1

18.8

29.8

0.0

0.0

0.0

18.8

70.1

29.8

0.0

0.0

0.0

29.8

29.8

51.7

0.0

0.0

0.0

0.0

0.0

0.0

19.8

0.0

0.0

0.0

0.0

0.0

0.0

19.8

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Sm]

1

2

3

4

5

6

75.5

22.9

25.2

2.4

0.0

0.0

22.9

75.4

25.2

0.0

0.0

0.0

25.2

25.2

97.1

0.0

0.0

0.0

2.4

0.0

0.0

21.0

0.0

0.0

0.0

0.0

0.0

0.0

21.0

2.4

0.0

0.0

0.0

0.0

2.4

26.0
Elastic constants [La]

1

2

3

4

5

6

77.6

24.3

21.9

0.0

0.0

0.0

24.3

77.6

21.9

0.0

0.0

0.0

21.9

21.9

95.0

0.0

0.0

0.0

0.0

0.0

0.0

22.4

0.0

0.0

0.0

0.0

0.0

0.0

22.4

0.0

0.0

0.0

0.0

0.0

0.0

26.7
Elastic constants [diamond]

1

2

3

4

5

6

0.0

31.5

31.5

0.0

0.0

0.0

31.5

0.0

31.5

0.0

0.0

0.0

31.5

31.5

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

41.2

13.5

13.5

0.0

0.0

0.0

13.5

41.2

13.5

0.0

0.0

0.0

13.5

13.5

41.2

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 [fcc]

1

2

3

4

5

6

56.3

28.7

28.7

0.0

0.0

0.0

28.7

56.3

28.7

0.0

0.0

0.0

28.7

28.7

56.3

0.0

0.0

0.0

0.0

0.0

0.0

30.3

0.0

0.0

0.0

0.0

0.0

0.0

30.3

0.0

0.0

0.0

0.0

0.0

0.0

30.3
Elastic constants [bcc]

1

2

3

4

5

6

26.7

46.0

46.0

0.0

0.0

0.0

46.0

26.7

46.0

0.0

0.0

0.0

46.0

46.0

26.7

0.0

0.0

0.0

0.0

0.0

0.0

19.9

0.0

0.0

0.0

0.0

0.0

0.0

19.9

0.0

0.0

0.0

0.0

0.0

0.0

19.9
Elastic constants [hcp]

1

2

3

4

5

6

70.9

19.7

26.3

0.0

0.0

0.0

19.7

70.9

26.3

0.0

0.0

0.0

26.3

26.3

82.5

0.0

0.0

0.0

0.0

0.0

0.0

21.9

0.0

0.0

0.0

0.0

0.0

0.0

21.9

0.0

0.0

0.0

0.0

0.0

0.0

25.8