polymlp-00183 (Al-2024-06-05)

Energy distribution

../../../../_images/distribution2209.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred34.png

Equation of state

../../../../_images/polymlp_eos34.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep34.png

Phonon density of states

../../../../_images/polymlp_phonon_dos34.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-52914-[ccp-Cu]

-3.42738

-3.42526

icsd-248500-[O2(mS4)]

-3.42736

-3.4271

icsd-236858-[O8]

-3.42736

-3.42763

icsd-194468-[I2]

-3.42735

-3.42527

icsd-42679-[Sb(mP4)]

-3.42732

-3.42525

icsd-168172-[I(Immm)]

-3.42731

-3.42781

icsd-639810-[In]

-3.42729

-3.42781

icsd-52501-[Te(mP4)]

-3.42728

-3.4276

icsd-157920-[IrV]

-3.42727

-3.42781

icsd-189786-[Si(oS16)]

-3.42726

-3.4278

icsd-108682-[Pr(hP6)]

-3.42721

-3.42836

icsd-104296-[Hg(LT)]

-3.42721

-3.42852

icsd-161381-[K(HP)]

-3.4149

-3.41466

icsd-52916-[La]

-3.4149

-3.41463

icsd-652633-[Sm]

-3.40843

-3.4106

icsd-653381-[U]

-3.39566

-3.39616

icsd-189460-[MnP]

-3.39565

-3.39617

icsd-652876-[hcp-Mg]

-3.39565

-3.39616

icsd-31692-[Pu(mP16)]

-3.39561

-3.3946

icsd-248474-[Pu(oF8)]

-3.38613

-3.38532

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

-3.37526

-3.37719

icsd-109012-[Li(cI16)]

-3.3718

-3.36944

icsd-642937-[Mn(cP20)]

-3.36548

-3.36557

icsd-280872-[Ta(tP30)]

-3.36184

-3.36402

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

-3.36184

-3.36407

icsd-76041-[U(beta)]

-3.36162

-3.364

icsd-246446-[Bi(III)]

-3.35473

-3.35409

icsd-648333-[Pa]

-3.3547

-3.35407

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

-3.35466

-3.3545

icsd-653719-[Bi]

-3.35463

-3.35535

icsd-97742-[Sb2Te3]

-3.35458

-3.35493

icsd-52412-[Sc]

-3.35456

-3.35536

icsd-105489-[FeB]

-3.35454

-3.35539

icsd-108326-[Cr3Si]

-3.34987

-3.34838

icsd-43539-[Ga(Cmcm)]

-3.34519

-3.34598

icsd-30606-[Se(beta)]

-3.34219

-3.34326

icsd-43216-[Sn(tI2)]

-3.33316

-3.33288

icsd-165725-[Co(tP28)]

-3.33289

-3.33051

icsd-76156-[bcc-W]

-3.33285

-3.33236

icsd-31829-[Graphite(3R)]

-3.33284

-3.3333

icsd-656457-[Po(hR1)]

-3.33283

-3.33331

icsd-653797-[Pu(mS34)]

-3.33173

-3.33286

icsd-24892-[N2]

-3.32336

-3.32197

icsd-2091-[Se3S5]

-3.32321

-3.32717

icsd-167204-[Ge(hP8)]

-3.32319

-3.32482

icsd-26482-[N2(cP8)]

-3.323

-3.3217

icsd-27249-[CO]

-3.32298

-3.32169

icsd-165132-[B28]

-3.31843

-3.32632

icsd-187431-[CaHg2]

-3.31477

-3.3143

icsd-56897-[SmNiSb]

-3.31468

-3.31422

icsd-37090-[S6]

-3.31124

-3.31409

icsd-609832-[P(black)]

-3.2998

-3.29886

icsd-28540-[H2]

-3.27465

-3.2766

icsd-57192-[Cs(tP8)]

-3.26708

-3.26584

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

-3.26606

-3.2653

icsd-109018-[Cs(HP)]

-3.25428

-3.25359

icsd-43251-[S8(Fddd)]

-3.2412

-3.25018

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

-3.2101

-3.20945

icsd-162242-[Ca(III)]

-3.21005

-3.21008

icsd-182587-[Nickeline-NiAs]

-3.20449

-3.20499

icsd-31170-[C(P63mc)]

-3.20448

-3.20505

icsd-162256-[Ga]

-3.17018

-3.16972

icsd-88815-[Graphite(oS16)]

-3.16872

-3.17179

icsd-56503-[GaSb]

-3.14964

-3.15027

icsd-236662-[Sn]

-3.14956

-3.15017

icsd-188336-[(Ca8)xCa2]

-3.14363

-3.14193

icsd-62747-[B(hR12)]

-3.12318

-3.16919

icsd-15535-[O2(hR2)]

-3.10639

-3.10874

icsd-653045-[Se(gamma)]

-3.05832

-3.05704

icsd-616526-[As]

-3.05831

-3.05701

icsd-43211-[Po(alpha)]

-3.05831

-3.05811

icsd-181082-[C(P1)]

-3.0583

-3.05812

icsd-109027-[Sr(HP)]

-3.05829

-3.05812

icsd-245956-[Ge]

-3.03705

-3.03782

icsd-644520-[N2(epsilon)]

-3.02067

-3.02057

icsd-26463-[S12]

-2.99224

-3.00145

icsd-182732-[BN(P1)]

-2.93036

-2.93124

icsd-193439-[Graphite(2H)]

-2.92939

-2.92864

icsd-189436-[B(tP50)]

-2.88407

-2.88331

icsd-88820-[Si(HP)]

-2.81785

-2.81843

icsd-173517-[Ge(HP)]

-2.76491

-2.76232

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

-2.68346

-2.68362

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

-2.67818

-2.67603

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

-2.66182

-2.66215

icsd-245950-[Ge(cF136)]

-2.65587

-2.65662

icsd-185973-[C3N2]

-2.54625

-2.53989

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

33.9883

3.475

3.475

2.8146

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

76.6587

5.297

5.297

2.7321

90.0

90.0

90.0
Lattice constants [Bi] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

33.9883

3.475

3.475

2.8146

90.0

90.0

90.0
Lattice constants [Sm] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

149.1123

2.852

2.852

21.1675

90.0

90.0

120.0
Lattice constants [La] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

66.1758

2.8542

2.8542

9.3802

90.0

90.0

120.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

221.0349

6.0463

6.0463

6.0463

90.0

90.0

90.0
Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

20.1317

2.7204

2.7204

2.7204

90.0

90.0

90.0
Lattice constants [fcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

65.8694

4.0386

4.0386

4.0386

90.0

90.0

90.0
Lattice constants [bcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

33.815

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

33.2418

2.8486

2.8486

4.7304

90.0

90.0

120.0

Elastic constants

Elastic constants [Sn(tI2)]

1

2

3

4

5

6

37.7

102.1

57.6

0.0

0.0

0.0

102.1

37.7

57.6

0.0

0.0

0.0

57.6

57.6

115.1

0.0

0.0

0.0

0.0

0.0

0.0

28.1

0.0

0.0

0.0

0.0

0.0

0.0

28.1

0.0

0.0

0.0

0.0

0.0

0.0

40.2
Elastic constants [Sn]

1

2

3

4

5

6

120.1

29.1

33.1

0.0

0.0

0.0

29.1

120.1

33.1

0.0

0.0

0.0

33.1

33.1

125.6

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 [Bi]

1

2

3

4

5

6

110.0

29.8

57.6

0.0

0.0

0.0

29.8

110.0

57.6

0.0

0.0

0.0

57.6

57.6

115.1

0.0

0.0

0.0

0.0

0.0

0.0

28.1

0.0

0.0

0.0

0.0

0.0

0.0

28.1

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Sm]

1

2

3

4

5

6

117.0

59.6

53.7

3.6

0.0

0.0

59.6

117.0

53.7

0.0

0.0

0.0

53.7

53.7

116.4

0.0

0.0

0.0

3.6

0.0

0.0

18.5

0.0

0.0

0.0

0.0

0.0

0.0

18.5

3.6

0.0

0.0

0.0

0.0

3.6

28.8
Elastic constants [La]

1

2

3

4

5

6

120.7

59.1

53.2

0.0

0.0

0.0

59.1

120.7

53.2

0.0

0.0

0.0

53.2

53.2

117.9

0.0

0.0

0.0

0.0

0.0

0.0

24.1

0.0

0.0

0.0

0.0

0.0

0.0

24.1

0.0

0.0

0.0

0.0

0.0

0.0

30.9
Elastic constants [diamond]

1

2

3

4

5

6

17.2

36.9

36.9

0.0

0.0

0.0

36.9

17.2

36.9

0.0

0.0

0.0

36.9

36.9

17.2

0.0

0.0

0.0

0.0

0.0

0.0

22.2

0.0

0.0

0.0

0.0

0.0

0.0

22.2

0.0

0.0

0.0

0.0

0.0

0.0

22.2
Elastic constants [sc]

1

2

3

4

5

6

133.5

16.1

16.1

0.0

0.0

0.0

16.1

133.5

16.1

0.0

0.0

0.0

16.1

16.1

133.5

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 [fcc]

1

2

3

4

5

6

112.7

62.6

62.6

0.0

0.0

0.0

62.6

112.7

62.6

0.0

0.0

0.0

62.6

62.6

112.7

0.0

0.0

0.0

0.0

0.0

0.0

33.3

0.0

0.0

0.0

0.0

0.0

0.0

33.3

0.0

0.0

0.0

0.0

0.0

0.0

33.3
Elastic constants [bcc]

1

2

3

4

5

6

43.9

83.6

83.6

0.0

0.0

0.0

83.6

43.9

83.6

0.0

0.0

0.0

83.6

83.6

43.9

0.0

0.0

0.0

0.0

0.0

0.0

45.2

0.0

0.0

0.0

0.0

0.0

0.0

45.2

0.0

0.0

0.0

0.0

0.0

0.0

45.2
Elastic constants [hcp]

1

2

3

4

5

6

110.5

59.7

54.3

0.0

0.0

0.0

59.7

110.5

54.3

0.0

0.0

0.0

54.3

54.3

110.8

0.0

0.0

0.0

0.0

0.0

0.0

9.3

0.0

0.0

0.0

0.0

0.0

0.0

9.3

0.0

0.0

0.0

0.0

0.0

0.0

25.5