polymlp-00067 (Al-2024-06-05)

Energy distribution

../../../../_images/distribution2202.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred27.png

Equation of state

../../../../_images/polymlp_eos27.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep27.png

Phonon density of states

../../../../_images/polymlp_phonon_dos27.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-52914-[ccp-Cu]

-3.42774

-3.42526

icsd-248500-[O2(mS4)]

-3.42773

-3.4271

icsd-236858-[O8]

-3.42772

-3.42763

icsd-194468-[I2]

-3.42772

-3.42527

icsd-42679-[Sb(mP4)]

-3.42768

-3.42525

icsd-168172-[I(Immm)]

-3.42766

-3.42781

icsd-639810-[In]

-3.42765

-3.42781

icsd-52501-[Te(mP4)]

-3.42764

-3.4276

icsd-157920-[IrV]

-3.42762

-3.42781

icsd-189786-[Si(oS16)]

-3.42762

-3.4278

icsd-108682-[Pr(hP6)]

-3.42756

-3.42836

icsd-104296-[Hg(LT)]

-3.42755

-3.42852

icsd-161381-[K(HP)]

-3.41331

-3.41466

icsd-52916-[La]

-3.4133

-3.41463

icsd-652633-[Sm]

-3.4087

-3.4106

icsd-653381-[U]

-3.39809

-3.39616

icsd-189460-[MnP]

-3.39808

-3.39617

icsd-652876-[hcp-Mg]

-3.39808

-3.39616

icsd-31692-[Pu(mP16)]

-3.39807

-3.3946

icsd-248474-[Pu(oF8)]

-3.38332

-3.38532

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

-3.37505

-3.37719

icsd-109012-[Li(cI16)]

-3.37167

-3.36944

icsd-642937-[Mn(cP20)]

-3.36548

-3.36557

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

-3.36043

-3.36407

icsd-280872-[Ta(tP30)]

-3.3604

-3.36402

icsd-76041-[U(beta)]

-3.36031

-3.364

icsd-246446-[Bi(III)]

-3.35524

-3.35409

icsd-648333-[Pa]

-3.35522

-3.35407

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

-3.35517

-3.3545

icsd-653719-[Bi]

-3.35514

-3.35535

icsd-97742-[Sb2Te3]

-3.35508

-3.35493

icsd-52412-[Sc]

-3.35508

-3.35536

icsd-105489-[FeB]

-3.35507

-3.35539

icsd-108326-[Cr3Si]

-3.34961

-3.34838

icsd-43539-[Ga(Cmcm)]

-3.34176

-3.34598

icsd-30606-[Se(beta)]

-3.34162

-3.34326

icsd-165725-[Co(tP28)]

-3.33323

-3.33051

icsd-43216-[Sn(tI2)]

-3.33302

-3.33288

icsd-653797-[Pu(mS34)]

-3.3327

-3.33286

icsd-76156-[bcc-W]

-3.33269

-3.33236

icsd-31829-[Graphite(3R)]

-3.33269

-3.3333

icsd-656457-[Po(hR1)]

-3.33268

-3.33331

icsd-24892-[N2]

-3.32386

-3.32197

icsd-167204-[Ge(hP8)]

-3.32338

-3.32482

icsd-26482-[N2(cP8)]

-3.32251

-3.3217

icsd-27249-[CO]

-3.32249

-3.32169

icsd-2091-[Se3S5]

-3.3217

-3.32717

icsd-165132-[B28]

-3.31783

-3.32632

icsd-187431-[CaHg2]

-3.31556

-3.3143

icsd-56897-[SmNiSb]

-3.31547

-3.31422

icsd-37090-[S6]

-3.31181

-3.31409

icsd-609832-[P(black)]

-3.2999

-3.29886

icsd-28540-[H2]

-3.27371

-3.2766

icsd-57192-[Cs(tP8)]

-3.26766

-3.26584

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

-3.26651

-3.2653

icsd-109018-[Cs(HP)]

-3.25163

-3.25359

icsd-43251-[S8(Fddd)]

-3.24231

-3.25018

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

-3.21077

-3.20945

icsd-162242-[Ca(III)]

-3.21072

-3.21008

icsd-182587-[Nickeline-NiAs]

-3.20426

-3.20499

icsd-31170-[C(P63mc)]

-3.20426

-3.20505

icsd-162256-[Ga]

-3.17306

-3.16972

icsd-88815-[Graphite(oS16)]

-3.16484

-3.17179

icsd-56503-[GaSb]

-3.14862

-3.15027

icsd-236662-[Sn]

-3.14852

-3.15017

icsd-188336-[(Ca8)xCa2]

-3.1438

-3.14193

icsd-62747-[B(hR12)]

-3.11332

-3.16919

icsd-15535-[O2(hR2)]

-3.10313

-3.10874

icsd-616526-[As]

-3.05867

-3.05701

icsd-43211-[Po(alpha)]

-3.05867

-3.05811

icsd-653045-[Se(gamma)]

-3.05866

-3.05704

icsd-181082-[C(P1)]

-3.05865

-3.05812

icsd-109027-[Sr(HP)]

-3.05864

-3.05812

icsd-245956-[Ge]

-3.03889

-3.03782

icsd-644520-[N2(epsilon)]

-3.02054

-3.02057

icsd-26463-[S12]

-2.98974

-3.00145

icsd-182732-[BN(P1)]

-2.93004

-2.93124

icsd-193439-[Graphite(2H)]

-2.92934

-2.92864

icsd-189436-[B(tP50)]

-2.88306

-2.88331

icsd-88820-[Si(HP)]

-2.82311

-2.81843

icsd-173517-[Ge(HP)]

-2.76288

-2.76232

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

-2.68304

-2.68362

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

-2.67942

-2.67603

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

-2.66381

-2.66215

icsd-245950-[Ge(cF136)]

-2.65631

-2.65662

icsd-185973-[C3N2]

-2.55049

-2.53989

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

33.9983

3.4755

3.4755

2.8147

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

76.9476

5.3084

5.3084

2.7306

90.0

90.0

90.0
Lattice constants [Bi] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

33.9983

3.4755

3.4755

2.8147

90.0

90.0

90.0
Lattice constants [Sm] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

149.1887

2.8512

2.8512

21.1916

90.0

90.0

120.0
Lattice constants [La] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

66.2125

2.8525

2.8525

9.3965

90.0

90.0

120.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

220.9353

6.0454

6.0454

6.0454

90.0

90.0

90.0
Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

20.1286

2.7202

2.7202

2.7202

90.0

90.0

90.0
Lattice constants [fcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

65.8624

4.0384

4.0384

4.0384

90.0

90.0

90.0
Lattice constants [bcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

33.8128

3.2337

3.2337

3.2337

90.0

90.0

90.0
Lattice constants [hcp] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

33.2572

2.8475

2.8475

4.736

90.0

90.0

120.0

Elastic constants

Elastic constants [Sn(tI2)]

1

2

3

4

5

6

42.5

96.9

63.6

0.0

0.0

0.0

96.9

42.5

63.6

0.0

0.0

0.0

63.6

63.6

127.1

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

43.4
Elastic constants [Sn]

1

2

3

4

5

6

99.5

24.4

23.9

0.0

0.0

0.0

24.4

99.5

23.9

0.0

0.0

0.0

23.9

23.9

109.5

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
Elastic constants [Bi]

1

2

3

4

5

6

113.2

26.2

63.6

0.0

0.0

0.0

26.2

113.2

63.6

0.0

0.0

0.0

63.6

63.6

127.1

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

0.0
Elastic constants [Sm]

1

2

3

4

5

6

125.1

64.7

56.5

1.6

0.0

0.0

64.7

125.1

56.5

0.0

0.0

0.0

56.5

56.5

129.1

0.0

0.0

0.0

1.6

0.0

0.0

19.9

0.0

0.0

0.0

0.0

0.0

0.0

19.9

1.6

0.0

0.0

0.0

0.0

1.6

30.2
Elastic constants [La]

1

2

3

4

5

6

125.5

62.8

55.9

0.0

0.0

0.0

62.8

125.5

55.9

0.0

0.0

0.0

55.9

55.9

130.6

0.0

0.0

0.0

0.0

0.0

0.0

22.9

0.0

0.0

0.0

0.0

0.0

0.0

22.9

0.0

0.0

0.0

0.0

0.0

0.0

31.3
Elastic constants [diamond]

1

2

3

4

5

6

23.4

36.8

36.8

0.0

0.0

0.0

36.8

23.4

36.8

0.0

0.0

0.0

36.8

36.8

23.4

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

29.0
Elastic constants [sc]

1

2

3

4

5

6

137.7

23.7

23.7

0.0

0.0

0.0

23.7

137.7

23.7

0.0

0.0

0.0

23.7

23.7

137.7

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

116.9

60.6

60.6

0.0

0.0

0.0

60.6

116.9

60.6

0.0

0.0

0.0

60.6

60.6

116.9

0.0

0.0

0.0

0.0

0.0

0.0

37.8

0.0

0.0

0.0

0.0

0.0

0.0

37.8

0.0

0.0

0.0

0.0

0.0

0.0

37.8
Elastic constants [bcc]

1

2

3

4

5

6

41.9

84.0

84.0

0.0

0.0

0.0

84.0

41.9

84.0

0.0

0.0

0.0

84.0

84.0

41.9

0.0

0.0

0.0

0.0

0.0

0.0

39.9

0.0

0.0

0.0

0.0

0.0

0.0

39.9

0.0

0.0

0.0

0.0

0.0

0.0

39.9
Elastic constants [hcp]

1

2

3

4

5

6

123.8

67.8

56.4

0.0

0.0

0.0

67.8

123.8

56.4

0.0

0.0

0.0

56.4

56.4

122.6

0.0

0.0

0.0

0.0

0.0

0.0

12.9

0.0

0.0

0.0

0.0

0.0

0.0

12.9

0.0

0.0

0.0

0.0

0.0

0.0

28.0