polymlp-00064 (Al-2024-06-05)

Energy distribution

../../../../_images/distribution2201.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred26.png

Equation of state

../../../../_images/polymlp_eos26.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep26.png

Phonon density of states

../../../../_images/polymlp_phonon_dos26.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-52914-[ccp-Cu]

-3.4278

-3.42526

icsd-248500-[O2(mS4)]

-3.42779

-3.4271

icsd-236858-[O8]

-3.42778

-3.42763

icsd-194468-[I2]

-3.42778

-3.42527

icsd-42679-[Sb(mP4)]

-3.42774

-3.42525

icsd-168172-[I(Immm)]

-3.42772

-3.42781

icsd-639810-[In]

-3.42771

-3.42781

icsd-52501-[Te(mP4)]

-3.4277

-3.4276

icsd-157920-[IrV]

-3.42769

-3.42781

icsd-189786-[Si(oS16)]

-3.42768

-3.4278

icsd-108682-[Pr(hP6)]

-3.42762

-3.42836

icsd-104296-[Hg(LT)]

-3.42761

-3.42852

icsd-161381-[K(HP)]

-3.41316

-3.41466

icsd-52916-[La]

-3.41314

-3.41463

icsd-652633-[Sm]

-3.40818

-3.4106

icsd-653381-[U]

-3.39698

-3.39616

icsd-189460-[MnP]

-3.39698

-3.39617

icsd-652876-[hcp-Mg]

-3.39698

-3.39616

icsd-31692-[Pu(mP16)]

-3.39685

-3.3946

icsd-248474-[Pu(oF8)]

-3.38329

-3.38532

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

-3.37466

-3.37719

icsd-109012-[Li(cI16)]

-3.37061

-3.36944

icsd-642937-[Mn(cP20)]

-3.36665

-3.36557

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

-3.36048

-3.36407

icsd-280872-[Ta(tP30)]

-3.36046

-3.36402

icsd-76041-[U(beta)]

-3.36042

-3.364

icsd-246446-[Bi(III)]

-3.35581

-3.35409

icsd-648333-[Pa]

-3.35578

-3.35407

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

-3.35574

-3.3545

icsd-653719-[Bi]

-3.3557

-3.35535

icsd-97742-[Sb2Te3]

-3.35564

-3.35493

icsd-52412-[Sc]

-3.35563

-3.35536

icsd-105489-[FeB]

-3.35562

-3.35539

icsd-108326-[Cr3Si]

-3.3503

-3.34838

icsd-30606-[Se(beta)]

-3.34058

-3.34326

icsd-43539-[Ga(Cmcm)]

-3.33866

-3.34598

icsd-43216-[Sn(tI2)]

-3.33294

-3.33288

icsd-76156-[bcc-W]

-3.3326

-3.33236

icsd-31829-[Graphite(3R)]

-3.33259

-3.3333

icsd-165725-[Co(tP28)]

-3.33258

-3.33051

icsd-656457-[Po(hR1)]

-3.33258

-3.33331

icsd-653797-[Pu(mS34)]

-3.33193

-3.33286

icsd-24892-[N2]

-3.32392

-3.32197

icsd-167204-[Ge(hP8)]

-3.32332

-3.32482

icsd-2091-[Se3S5]

-3.32327

-3.32717

icsd-26482-[N2(cP8)]

-3.32255

-3.3217

icsd-27249-[CO]

-3.32253

-3.32169

icsd-165132-[B28]

-3.3156

-3.32632

icsd-187431-[CaHg2]

-3.31469

-3.3143

icsd-56897-[SmNiSb]

-3.3146

-3.31422

icsd-37090-[S6]

-3.31007

-3.31409

icsd-609832-[P(black)]

-3.30014

-3.29886

icsd-28540-[H2]

-3.27601

-3.2766

icsd-57192-[Cs(tP8)]

-3.26824

-3.26584

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

-3.26728

-3.2653

icsd-109018-[Cs(HP)]

-3.25205

-3.25359

icsd-43251-[S8(Fddd)]

-3.24488

-3.25018

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

-3.21095

-3.20945

icsd-162242-[Ca(III)]

-3.2109

-3.21008

icsd-182587-[Nickeline-NiAs]

-3.20422

-3.20499

icsd-31170-[C(P63mc)]

-3.20422

-3.20505

icsd-162256-[Ga]

-3.17368

-3.16972

icsd-88815-[Graphite(oS16)]

-3.16393

-3.17179

icsd-56503-[GaSb]

-3.14863

-3.15027

icsd-236662-[Sn]

-3.14854

-3.15017

icsd-188336-[(Ca8)xCa2]

-3.14415

-3.14193

icsd-15535-[O2(hR2)]

-3.09978

-3.10874

icsd-62747-[B(hR12)]

-3.0877

-3.16919

icsd-616526-[As]

-3.05846

-3.05701

icsd-43211-[Po(alpha)]

-3.05846

-3.05811

icsd-653045-[Se(gamma)]

-3.05845

-3.05704

icsd-181082-[C(P1)]

-3.05844

-3.05812

icsd-109027-[Sr(HP)]

-3.05843

-3.05812

icsd-245956-[Ge]

-3.03995

-3.03782

icsd-644520-[N2(epsilon)]

-3.02091

-3.02057

icsd-26463-[S12]

-2.98498

-3.00145

icsd-182732-[BN(P1)]

-2.92986

-2.93124

icsd-193439-[Graphite(2H)]

-2.92924

-2.92864

icsd-189436-[B(tP50)]

-2.8813

-2.88331

icsd-88820-[Si(HP)]

-2.82245

-2.81843

icsd-173517-[Ge(HP)]

-2.7611

-2.76232

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

-2.68281

-2.68362

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

-2.68028

-2.67603

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

-2.66415

-2.66215

icsd-245950-[Ge(cF136)]

-2.65624

-2.65662

icsd-185973-[C3N2]

-2.54856

-2.53989

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

33.9952

3.4748

3.4748

2.8155

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

76.9877

5.3112

5.3112

2.7292

90.0

90.0

90.0
Lattice constants [Bi] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

33.9952

3.4748

3.4748

2.8155

90.0

90.0

90.0
Lattice constants [Sm] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

149.1569

2.854

2.854

21.1442

90.0

90.0

120.0
Lattice constants [La] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

66.2027

2.8549

2.8549

9.3792

90.0

90.0

120.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

221.2619

6.0483

6.0483

6.0483

90.0

90.0

90.0
Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

20.1224

2.7199

2.7199

2.7199

90.0

90.0

90.0
Lattice constants [fcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

65.8767

4.0387

4.0387

4.0387

90.0

90.0

90.0
Lattice constants [bcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

33.8023

3.2333

3.2333

3.2333

90.0

90.0

90.0
Lattice constants [hcp] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

33.2475

2.8517

2.8517

4.721

90.0

90.0

120.0

Elastic constants

Elastic constants [Sn(tI2)]

1

2

3

4

5

6

40.6

96.7

62.4

0.0

0.0

0.0

96.7

40.6

62.4

0.0

0.0

0.0

62.4

62.4

124.6

0.0

0.0

0.0

0.0

0.0

0.0

29.0

0.0

0.0

0.0

0.0

0.0

0.0

29.0

0.0

0.0

0.0

0.0

0.0

0.0

44.2
Elastic constants [Sn]

1

2

3

4

5

6

97.6

19.6

23.2

0.0

0.0

0.0

19.6

97.6

23.2

0.0

0.0

0.0

23.2

23.2

113.2

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

113.0

24.3

62.4

0.0

0.0

0.0

24.3

113.0

62.4

0.0

0.0

0.0

62.4

62.4

124.6

0.0

0.0

0.0

0.0

0.0

0.0

28.9

0.0

0.0

0.0

0.0

0.0

0.0

28.9

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Sm]

1

2

3

4

5

6

121.6

63.3

57.6

1.6

0.0

0.0

63.3

121.6

57.6

0.0

0.0

0.0

57.6

57.6

127.8

0.0

0.0

0.0

1.6

0.0

0.0

19.6

0.0

0.0

0.0

0.0

0.0

0.0

19.7

1.6

0.0

0.0

0.0

0.0

1.6

29.1
Elastic constants [La]

1

2

3

4

5

6

121.9

61.6

57.2

0.0

0.0

0.0

61.6

121.9

57.2

0.0

0.0

0.0

57.2

57.2

129.5

0.0

0.0

0.0

0.0

0.0

0.0

22.3

0.0

0.0

0.0

0.0

0.0

0.0

22.3

0.0

0.0

0.0

0.0

0.0

0.0

30.2
Elastic constants [diamond]

1

2

3

4

5

6

25.8

37.0

37.0

0.0

0.0

0.0

37.0

25.8

37.0

0.0

0.0

0.0

37.0

37.0

25.8

0.0

0.0

0.0

0.0

0.0

0.0

28.9

0.0

0.0

0.0

0.0

0.0

0.0

28.9

0.0

0.0

0.0

0.0

0.0

0.0

28.9
Elastic constants [sc]

1

2

3

4

5

6

136.8

23.2

23.2

0.0

0.0

0.0

23.2

136.8

23.2

0.0

0.0

0.0

23.2

23.2

136.8

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 [fcc]

1

2

3

4

5

6

114.3

60.7

60.7

0.0

0.0

0.0

60.7

114.3

60.7

0.0

0.0

0.0

60.7

60.7

114.3

0.0

0.0

0.0

0.0

0.0

0.0

36.0

0.0

0.0

0.0

0.0

0.0

0.0

36.0

0.0

0.0

0.0

0.0

0.0

0.0

36.0
Elastic constants [bcc]

1

2

3

4

5

6

36.2

81.3

81.3

0.0

0.0

0.0

81.3

36.2

81.3

0.0

0.0

0.0

81.3

81.3

36.2

0.0

0.0

0.0

0.0

0.0

0.0

39.2

0.0

0.0

0.0

0.0

0.0

0.0

39.2

0.0

0.0

0.0

0.0

0.0

0.0

39.2
Elastic constants [hcp]

1

2

3

4

5

6

120.2

66.5

57.7

0.0

0.0

0.0

66.5

120.2

57.7

0.0

0.0

0.0

57.7

57.7

120.9

0.0

0.0

0.0

0.0

0.0

0.0

13.4

0.0

0.0

0.0

0.0

0.0

0.0

13.4

0.0

0.0

0.0

0.0

0.0

0.0

26.9