polymlp-00185 (Y-2024-07-19)

Energy distribution

../../../../_images/distribution2817.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred642.png

Equation of state

../../../../_images/polymlp_eos642.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep642.png

Phonon density of states

../../../../_images/polymlp_phonon_dos642.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-652876-[hcp-Mg]

-4.16949

-4.16673

icsd-653381-[U]

-4.16947

-4.16671

icsd-31692-[Pu(mP16)]

-4.16945

-4.16678

icsd-189460-[MnP]

-4.16943

-4.16675

icsd-652633-[Sm]

-4.15988

-4.16399

icsd-161381-[K(HP)]

-4.15758

-4.1591

icsd-52916-[La]

-4.15757

-4.15908

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

-4.15458

-4.15691

icsd-52914-[ccp-Cu]

-4.14051

-4.14158

icsd-182587-[Nickeline-NiAs]

-4.14051

-4.14155

icsd-168172-[I(Immm)]

-4.14051

-4.14149

icsd-104296-[Hg(LT)]

-4.14051

-4.14139

icsd-639810-[In]

-4.14051

-4.14149

icsd-57192-[Cs(tP8)]

-4.14048

-4.14149

icsd-248500-[O2(mS4)]

-4.14045

-4.1414

icsd-108682-[Pr(hP6)]

-4.14033

-4.1439

icsd-31170-[C(P63mc)]

-4.12472

-4.12488

icsd-193439-[Graphite(2H)]

-4.12469

-4.12486

icsd-30606-[Se(beta)]

-4.11135

-4.11378

icsd-157920-[IrV]

-4.10672

-4.10976

icsd-187431-[CaHg2]

-4.10601

-4.10341

icsd-56897-[SmNiSb]

-4.10601

-4.1034

icsd-109012-[Li(cI16)]

-4.09458

-4.09745

icsd-189786-[Si(oS16)]

-4.09377

-4.0989

icsd-245956-[Ge]

-4.08536

-4.08634

icsd-2091-[Se3S5]

-4.07101

-4.07487

icsd-248474-[Pu(oF8)]

-4.05782

-4.05829

icsd-27249-[CO]

-4.05744

-4.05891

icsd-26482-[N2(cP8)]

-4.05743

-4.05894

icsd-43216-[Sn(tI2)]

-4.05006

-4.04794

icsd-648333-[Pa]

-4.05005

-4.04795

icsd-246446-[Bi(III)]

-4.05004

-4.04794

icsd-162256-[Ga]

-4.05002

-4.04763

icsd-52412-[Sc]

-4.05001

-4.04763

icsd-236858-[O8]

-4.04997

-4.04764

icsd-105489-[FeB]

-4.04987

-4.04944

icsd-97742-[Sb2Te3]

-4.04959

-4.04741

icsd-76156-[bcc-W]

-4.04467

-4.0432

icsd-656457-[Po(hR1)]

-4.04467

-4.04306

icsd-31829-[Graphite(3R)]

-4.04466

-4.04295

icsd-194468-[I2]

-4.04465

-4.04305

icsd-644520-[N2(epsilon)]

-4.04463

-4.04299

icsd-15535-[O2(hR2)]

-4.01153

-4.01158

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

-4.00925

-4.00681

icsd-24892-[N2]

-4.0091

-4.00688

icsd-653797-[Pu(mS34)]

-4.00371

-4.01111

icsd-642937-[Mn(cP20)]

-3.98666

-3.99121

icsd-165132-[B28]

-3.98444

-3.98787

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

-3.97841

-3.9788

icsd-173517-[Ge(HP)]

-3.97268

-3.97038

icsd-52501-[Te(mP4)]

-3.96808

-3.96798

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

-3.96692

-3.97184

icsd-609832-[P(black)]

-3.9646

-3.96643

icsd-76041-[U(beta)]

-3.9543

-3.949

icsd-43539-[Ga(Cmcm)]

-3.94725

-3.94724

icsd-280872-[Ta(tP30)]

-3.94303

-3.93821

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

-3.94072

-3.94277

icsd-167204-[Ge(hP8)]

-3.93932

-3.9373

icsd-108326-[Cr3Si]

-3.91416

-3.90832

icsd-26463-[S12]

-3.88877

-3.88523

icsd-37090-[S6]

-3.88523

-3.86761

icsd-165725-[Co(tP28)]

-3.87642

-3.87666

icsd-28540-[H2]

-3.85201

-3.85283

icsd-42679-[Sb(mP4)]

-3.80737

-3.80748

icsd-189436-[B(tP50)]

-3.79374

-3.79379

icsd-109018-[Cs(HP)]

-3.73246

-3.72863

icsd-653719-[Bi]

-3.71989

-3.71452

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

-3.71672

-3.71507

icsd-162242-[Ca(III)]

-3.71668

-3.71484

icsd-236662-[Sn]

-3.71353

-3.71068

icsd-56503-[GaSb]

-3.71353

-3.71073

icsd-188336-[(Ca8)xCa2]

-3.61366

-3.61414

icsd-62747-[B(hR12)]

-3.61022

-3.61202

icsd-616526-[As]

-3.37347

-3.37109

icsd-43211-[Po(alpha)]

-3.37347

-3.37084

icsd-181082-[C(P1)]

-3.37346

-3.37084

icsd-109027-[Sr(HP)]

-3.37346

-3.37177

icsd-653045-[Se(gamma)]

-3.37345

-3.37108

icsd-88815-[Graphite(oS16)]

-3.28318

-3.28568

icsd-88820-[Si(HP)]

-2.98741

-2.9732

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

-2.97009

-2.98646

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

-2.18783

-2.18872

icsd-185973-[C3N2]

-1.98072

-1.9807

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

65.1895

4.1689

4.1689

3.7509

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

130.9412

6.2065

6.2065

3.3993

90.0

90.0

90.0
Lattice constants [Bi] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

65.1895

4.1689

4.1689

3.7509

90.0

90.0

90.0
Lattice constants [Sm] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

291.7354

3.6054

3.6054

25.915

90.0

90.0

120.0
Lattice constants [La] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

128.8089

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

342.1716

6.9944

6.9944

6.9944

90.0

90.0

90.0
Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

34.5811

3.258

3.258

3.258

90.0

90.0

90.0
Lattice constants [fcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

128.575

5.0472

5.0472

5.0472

90.0

90.0

90.0
Lattice constants [bcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

65.4989

4.031

4.031

4.031

90.0

90.0

90.0
Lattice constants [hcp] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

65.2936

3.6449

3.6449

5.675

90.0

90.0

120.0

Elastic constants

Elastic constants [Sn(tI2)]

1

2

3

4

5

6

23.9

71.7

32.5

0.0

0.0

0.0

71.7

23.9

32.5

0.0

0.0

0.0

32.5

32.5

54.8

0.0

0.0

0.0

0.0

0.0

0.0

20.0

0.0

0.0

0.0

0.0

0.0

0.0

20.0

0.0

0.0

0.0

0.0

0.0

0.0

27.5
Elastic constants [Sn]

1

2

3

4

5

6

80.6

8.0

19.1

0.0

0.0

0.0

8.0

80.6

19.1

0.0

0.0

0.0

19.1

19.1

67.2

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

76.1

19.5

32.5

0.0

0.0

0.0

19.5

76.1

32.5

0.0

0.0

0.0

32.5

32.5

54.8

0.0

0.0

0.0

0.0

0.0

0.0

20.0

0.0

0.0

0.0

0.0

0.0

0.0

20.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Sm]

1

2

3

4

5

6

78.5

22.8

20.8

1.4

0.0

0.0

22.8

78.3

20.8

0.0

0.0

0.0

20.8

20.8

75.7

0.0

0.0

0.0

1.4

0.0

0.0

20.0

0.0

0.0

0.0

0.0

0.0

0.0

20.0

1.5

0.0

0.0

0.0

0.0

1.5

26.4
Elastic constants [La]

1

2

3

4

5

6

75.2

21.0

17.0

0.0

0.0

0.0

21.0

75.2

17.0

0.0

0.0

0.0

17.0

17.0

76.1

0.0

0.0

0.0

0.0

0.0

0.0

21.6

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

27.1
Elastic constants [diamond]

1

2

3

4

5

6

0.0

30.9

30.9

0.0

0.0

0.0

30.9

0.0

30.9

0.0

0.0

0.0

30.9

30.9

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

43.1

14.1

14.1

0.0

0.0

0.0

14.1

43.1

14.1

0.0

0.0

0.0

14.1

14.1

43.1

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

53.2

28.0

28.0

0.0

0.0

0.0

28.0

53.2

28.0

0.0

0.0

0.0

28.0

28.0

53.2

0.0

0.0

0.0

0.0

0.0

0.0

30.2

0.0

0.0

0.0

0.0

0.0

0.0

30.2

0.0

0.0

0.0

0.0

0.0

0.0

30.2
Elastic constants [bcc]

1

2

3

4

5

6

20.9

39.3

39.3

0.0

0.0

0.0

39.3

20.9

39.3

0.0

0.0

0.0

39.3

39.3

20.9

0.0

0.0

0.0

0.0

0.0

0.0

21.7

0.0

0.0

0.0

0.0

0.0

0.0

21.7

0.0

0.0

0.0

0.0

0.0

0.0

21.7
Elastic constants [hcp]

1

2

3

4

5

6

80.2

26.0

31.2

0.0

0.0

0.0

26.0

80.2

31.2

0.0

0.0

0.0

31.2

31.2

83.6

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

20.6

0.0

0.0

0.0

0.0

0.0

0.0

26.4