polymlp-00035 (Al-2024-06-05)

Energy distribution

../../../../_images/distribution2200.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred25.png

Equation of state

../../../../_images/polymlp_eos25.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep25.png

Phonon density of states

../../../../_images/polymlp_phonon_dos25.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-52914-[ccp-Cu]

-3.42821

-3.42526

icsd-248500-[O2(mS4)]

-3.42818

-3.4271

icsd-236858-[O8]

-3.42817

-3.42763

icsd-194468-[I2]

-3.42817

-3.42527

icsd-42679-[Sb(mP4)]

-3.42812

-3.42525

icsd-168172-[I(Immm)]

-3.4281

-3.42781

icsd-639810-[In]

-3.42808

-3.42781

icsd-52501-[Te(mP4)]

-3.42808

-3.4276

icsd-157920-[IrV]

-3.42806

-3.42781

icsd-189786-[Si(oS16)]

-3.42806

-3.4278

icsd-104296-[Hg(LT)]

-3.42798

-3.42852

icsd-108682-[Pr(hP6)]

-3.42798

-3.42836

icsd-161381-[K(HP)]

-3.41291

-3.41466

icsd-52916-[La]

-3.4129

-3.41463

icsd-652633-[Sm]

-3.40829

-3.4106

icsd-653381-[U]

-3.39812

-3.39616

icsd-189460-[MnP]

-3.39811

-3.39617

icsd-652876-[hcp-Mg]

-3.39811

-3.39616

icsd-31692-[Pu(mP16)]

-3.39809

-3.3946

icsd-248474-[Pu(oF8)]

-3.37592

-3.38532

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

-3.37322

-3.37719

icsd-109012-[Li(cI16)]

-3.36936

-3.36944

icsd-642937-[Mn(cP20)]

-3.36197

-3.36557

icsd-246446-[Bi(III)]

-3.35922

-3.35409

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

-3.35916

-3.3545

icsd-648333-[Pa]

-3.35916

-3.35407

icsd-653719-[Bi]

-3.35901

-3.35535

icsd-97742-[Sb2Te3]

-3.35901

-3.35493

icsd-52412-[Sc]

-3.3589

-3.35536

icsd-105489-[FeB]

-3.35889

-3.35539

icsd-76041-[U(beta)]

-3.35826

-3.364

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

-3.35812

-3.36407

icsd-280872-[Ta(tP30)]

-3.35808

-3.36402

icsd-108326-[Cr3Si]

-3.34684

-3.34838

icsd-30606-[Se(beta)]

-3.33629

-3.34326

icsd-43539-[Ga(Cmcm)]

-3.33451

-3.34598

icsd-165725-[Co(tP28)]

-3.33373

-3.33051

icsd-653797-[Pu(mS34)]

-3.33325

-3.33286

icsd-43216-[Sn(tI2)]

-3.33195

-3.33288

icsd-31829-[Graphite(3R)]

-3.33158

-3.3333

icsd-656457-[Po(hR1)]

-3.33157

-3.33331

icsd-76156-[bcc-W]

-3.33157

-3.33236

icsd-26482-[N2(cP8)]

-3.32654

-3.3217

icsd-27249-[CO]

-3.32648

-3.32169

icsd-24892-[N2]

-3.32254

-3.32197

icsd-2091-[Se3S5]

-3.32238

-3.32717

icsd-167204-[Ge(hP8)]

-3.32178

-3.32482

icsd-187431-[CaHg2]

-3.31655

-3.3143

icsd-56897-[SmNiSb]

-3.31642

-3.31422

icsd-165132-[B28]

-3.31179

-3.32632

icsd-37090-[S6]

-3.30794

-3.31409

icsd-609832-[P(black)]

-3.29754

-3.29886

icsd-28540-[H2]

-3.2791

-3.2766

icsd-57192-[Cs(tP8)]

-3.2706

-3.26584

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

-3.26964

-3.2653

icsd-109018-[Cs(HP)]

-3.2483

-3.25359

icsd-43251-[S8(Fddd)]

-3.24005

-3.25018

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

-3.21063

-3.20945

icsd-162242-[Ca(III)]

-3.21057

-3.21008

icsd-182587-[Nickeline-NiAs]

-3.20502

-3.20499

icsd-31170-[C(P63mc)]

-3.20501

-3.20505

icsd-162256-[Ga]

-3.17811

-3.16972

icsd-88815-[Graphite(oS16)]

-3.16187

-3.17179

icsd-56503-[GaSb]

-3.14555

-3.15027

icsd-236662-[Sn]

-3.14547

-3.15017

icsd-188336-[(Ca8)xCa2]

-3.14441

-3.14193

icsd-15535-[O2(hR2)]

-3.11109

-3.10874

icsd-62747-[B(hR12)]

-3.07722

-3.16919

icsd-43211-[Po(alpha)]

-3.05838

-3.05811

icsd-616526-[As]

-3.05838

-3.05701

icsd-653045-[Se(gamma)]

-3.05838

-3.05704

icsd-181082-[C(P1)]

-3.05837

-3.05812

icsd-109027-[Sr(HP)]

-3.05837

-3.05812

icsd-245956-[Ge]

-3.04001

-3.03782

icsd-644520-[N2(epsilon)]

-3.01929

-3.02057

icsd-26463-[S12]

-2.97642

-3.00145

icsd-182732-[BN(P1)]

-2.93261

-2.93124

icsd-193439-[Graphite(2H)]

-2.92668

-2.92864

icsd-189436-[B(tP50)]

-2.88084

-2.88331

icsd-88820-[Si(HP)]

-2.82926

-2.81843

icsd-173517-[Ge(HP)]

-2.7614

-2.76232

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

-2.68288

-2.68362

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

-2.68047

-2.67603

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

-2.66516

-2.66215

icsd-245950-[Ge(cF136)]

-2.6568

-2.65662

icsd-185973-[C3N2]

-2.54618

-2.53989

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

34.0294

3.4734

3.4734

2.8206

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

77.2229

5.2943

5.2943

2.7551

90.0

90.0

90.0
Lattice constants [Bi] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

34.0294

3.4734

3.4734

2.8206

90.0

90.0

90.0
Lattice constants [Sm] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

149.1394

2.8515

2.8515

21.1796

90.0

90.0

120.0
Lattice constants [La] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

66.1948

2.8533

2.8533

9.3888

90.0

90.0

120.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

221.5688

6.0511

6.0511

6.0511

90.0

90.0

90.0
Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

20.1383

2.7207

2.7207

2.7207

90.0

90.0

90.0
Lattice constants [fcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

65.9231

4.0397

4.0397

4.0397

90.0

90.0

90.0
Lattice constants [bcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

33.8657

3.2353

3.2353

3.2353

90.0

90.0

90.0
Lattice constants [hcp] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

33.2468

2.8476

2.8476

4.7344

90.0

90.0

120.0

Elastic constants

Elastic constants [Sn(tI2)]

1

2

3

4

5

6

45.4

90.3

49.0

0.0

0.0

0.0

90.3

45.4

49.0

0.0

0.0

0.0

49.0

49.0

116.7

0.0

0.0

0.0

0.0

0.0

0.0

30.6

0.0

0.0

0.0

0.0

0.0

0.0

30.6

0.0

0.0

0.0

0.0

0.0

0.0

43.1
Elastic constants [Sn]

1

2

3

4

5

6

109.7

23.9

22.0

0.0

0.0

0.0

23.9

109.7

22.0

0.0

0.0

0.0

22.0

22.0

91.8

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

111.0

24.6

49.0

0.0

0.0

0.0

24.6

111.0

49.0

0.0

0.0

0.0

49.0

49.0

116.7

0.0

0.0

0.0

0.0

0.0

0.0

30.5

0.0

0.0

0.0

0.0

0.0

0.0

30.5

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Sm]

1

2

3

4

5

6

122.0

56.0

51.4

1.8

0.0

0.0

56.0

122.0

51.4

0.0

0.0

0.0

51.4

51.4

128.6

0.0

0.0

0.0

1.8

0.0

0.0

22.5

0.0

0.0

0.0

0.0

0.0

0.0

22.5

1.8

0.0

0.0

0.0

0.0

1.8

32.9
Elastic constants [La]

1

2

3

4

5

6

125.5

57.2

54.0

0.0

0.0

0.0

57.2

125.5

54.0

0.0

0.0

0.0

54.0

54.0

134.0

0.0

0.0

0.0

0.0

0.0

0.0

25.5

0.0

0.0

0.0

0.0

0.0

0.0

25.5

0.0

0.0

0.0

0.0

0.0

0.0

34.1
Elastic constants [diamond]

1

2

3

4

5

6

29.2

37.9

37.9

0.0

0.0

0.0

37.9

29.2

37.9

0.0

0.0

0.0

37.9

37.9

29.2

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 [sc]

1

2

3

4

5

6

127.6

19.6

19.6

0.0

0.0

0.0

19.6

127.6

19.6

0.0

0.0

0.0

19.6

19.6

127.6

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

129.4

66.9

66.9

0.0

0.0

0.0

66.9

129.4

66.9

0.0

0.0

0.0

66.9

66.9

129.4

0.0

0.0

0.0

0.0

0.0

0.0

41.4

0.0

0.0

0.0

0.0

0.0

0.0

41.4

0.0

0.0

0.0

0.0

0.0

0.0

41.4
Elastic constants [bcc]

1

2

3

4

5

6

27.3

75.1

75.1

0.0

0.0

0.0

75.1

27.3

75.1

0.0

0.0

0.0

75.1

75.1

27.3

0.0

0.0

0.0

0.0

0.0

0.0

40.4

0.0

0.0

0.0

0.0

0.0

0.0

40.4

0.0

0.0

0.0

0.0

0.0

0.0

40.4
Elastic constants [hcp]

1

2

3

4

5

6

114.8

53.5

46.3

0.0

0.0

0.0

53.5

114.8

46.3

0.0

0.0

0.0

46.3

46.3

117.7

0.0

0.0

0.0

0.0

0.0

0.0

16.1

0.0

0.0

0.0

0.0

0.0

0.0

16.1

0.0

0.0

0.0

0.0

0.0

0.0

30.6