polymlp-00154 (Au-2024-06-06-hybrid)

Energy distribution

../../../../_images/distribution2263.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred88.png

Equation of state

../../../../_images/polymlp_eos88.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep88.png

Phonon density of states

../../../../_images/polymlp_phonon_dos88.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-52914-[ccp-Cu]

-3.04188

-3.04127

icsd-57192-[Cs(tP8)]

-3.04183

-3.04089

icsd-248500-[O2(mS4)]

-3.04167

-3.04126

icsd-52501-[Te(mP4)]

-3.04164

-3.04071

icsd-104296-[Hg(LT)]

-3.04162

-3.03514

icsd-168172-[I(Immm)]

-3.04155

-3.04156

icsd-639810-[In]

-3.0415

-3.04157

icsd-108682-[Pr(hP6)]

-3.0415

-3.03503

icsd-161381-[K(HP)]

-3.03841

-3.03867

icsd-52916-[La]

-3.03838

-3.03862

icsd-652633-[Sm]

-3.03739

-3.03621

icsd-652876-[hcp-Mg]

-3.03565

-3.03644

icsd-31692-[Pu(mP16)]

-3.03561

-3.03463

icsd-653381-[U]

-3.03559

-3.03632

icsd-157920-[IrV]

-3.02893

-3.02974

icsd-43216-[Sn(tI2)]

-3.02844

-3.02884

icsd-648333-[Pa]

-3.02843

-3.02885

icsd-246446-[Bi(III)]

-3.0284

-3.02889

icsd-194468-[I2]

-3.02827

-3.02749

icsd-52412-[Sc]

-3.02826

-3.02989

icsd-76156-[bcc-W]

-3.02132

-3.0214

icsd-109012-[Li(cI16)]

-3.0213

-3.01528

icsd-656457-[Po(hR1)]

-3.02122

-3.02059

icsd-644520-[N2(epsilon)]

-3.02109

-3.02154

icsd-189786-[Si(oS16)]

-3.01625

-3.01358

icsd-30606-[Se(beta)]

-3.01579

-3.01417

icsd-248474-[Pu(oF8)]

-3.01313

-3.01356

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

-3.01136

-3.01194

icsd-31829-[Graphite(3R)]

-2.99295

-2.99208

icsd-24892-[N2]

-2.9925

-2.99182

icsd-609832-[P(black)]

-2.98907

-2.98879

icsd-188336-[(Ca8)xCa2]

-2.98904

-2.98877

icsd-245956-[Ge]

-2.98755

-2.99079

icsd-189460-[MnP]

-2.98377

-2.9842

icsd-173517-[Ge(HP)]

-2.98291

-2.9844

icsd-642937-[Mn(cP20)]

-2.98143

-2.97829

icsd-76041-[U(beta)]

-2.98133

-2.97664

icsd-56897-[SmNiSb]

-2.98074

-2.97997

icsd-187431-[CaHg2]

-2.98073

-2.97999

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

-2.97282

-2.97234

icsd-162242-[Ca(III)]

-2.96818

-2.96846

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

-2.96818

-2.96787

icsd-26482-[N2(cP8)]

-2.96372

-2.96466

icsd-27249-[CO]

-2.96371

-2.96465

icsd-280872-[Ta(tP30)]

-2.96205

-2.96113

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

-2.96185

-2.96099

icsd-2091-[Se3S5]

-2.95554

-2.95844

icsd-653797-[Pu(mS34)]

-2.94566

-2.94625

icsd-165725-[Co(tP28)]

-2.94034

-2.93767

icsd-43539-[Ga(Cmcm)]

-2.93138

-2.92869

icsd-62747-[B(hR12)]

-2.92757

-2.92624

icsd-109018-[Cs(HP)]

-2.92498

-2.92438

icsd-165132-[B28]

-2.92115

-2.92052

icsd-108326-[Cr3Si]

-2.91999

-2.91305

icsd-42679-[Sb(mP4)]

-2.91237

-2.90889

icsd-26463-[S12]

-2.90692

-2.90603

icsd-162256-[Ga]

-2.90098

-2.90095

icsd-189436-[B(tP50)]

-2.89506

-2.89524

icsd-56503-[GaSb]

-2.89026

-2.88969

icsd-236662-[Sn]

-2.8902

-2.88965

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

-2.8619

-2.85765

icsd-182587-[Nickeline-NiAs]

-2.85023

-2.8497

icsd-31170-[C(P63mc)]

-2.85023

-2.84958

icsd-15535-[O2(hR2)]

-2.84393

-2.84231

icsd-616526-[As]

-2.84389

-2.84232

icsd-97742-[Sb2Te3]

-2.84389

-2.8437

icsd-653045-[Se(gamma)]

-2.84386

-2.84379

icsd-182732-[BN(P1)]

-2.84385

-2.84291

icsd-43211-[Po(alpha)]

-2.84385

-2.84294

icsd-109027-[Sr(HP)]

-2.84385

-2.84291

icsd-181082-[C(P1)]

-2.84385

-2.84294

icsd-37090-[S6]

-2.82268

-2.82532

icsd-88815-[Graphite(oS16)]

-2.77247

-2.76988

icsd-185973-[C3N2]

-2.73105

-2.73016

icsd-28540-[H2]

-2.61138

-2.61038

icsd-193439-[Graphite(2H)]

-2.49615

-2.49604

icsd-88820-[Si(HP)]

-2.39924

-2.39803

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

-2.34004

-2.33911

icsd-167204-[Ge(hP8)]

-2.33814

-2.33468

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

-2.33471

-2.334

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

-2.33088

-2.33084

icsd-245950-[Ge(cF136)]

-2.32054

-2.31996

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

36.0161

3.5014

3.5014

2.9377

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

78.358

5.3429

5.3429

2.745

90.0

90.0

90.0
Lattice constants [Sm] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

160.8257

2.9158

2.9158

21.8431

90.0

90.0

120.0
Lattice constants [La] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

71.4807

2.9181

2.9181

9.6933

90.0

90.0

120.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

231.2541

6.138

6.138

6.138

90.0

90.0

90.0
Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

20.6094

2.7417

2.7417

2.7417

90.0

90.0

90.0
Lattice constants [fcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

71.4268

4.1491

4.1491

4.1491

90.0

90.0

90.0
Lattice constants [bcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

35.8396

3.297

3.297

3.297

90.0

90.0

90.0
Lattice constants [hcp] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

35.7752

2.9116

2.9116

4.873

90.0

90.0

120.0

Elastic constants

Elastic constants [Sn(tI2)]

1

2

3

4

5

6

138.8

144.3

144.1

0.0

0.0

0.0

144.3

138.8

144.1

0.0

0.0

0.0

144.1

144.1

192.2

0.0

0.0

0.0

0.0

0.0

0.0

34.2

0.0

0.0

0.0

0.0

0.0

0.0

34.2

0.0

0.0

0.0

0.0

0.0

0.0

56.4
Elastic constants [Sn]

1

2

3

4

5

6

240.0

68.3

61.2

0.0

0.0

0.0

68.3

240.0

61.2

0.0

0.0

0.0

61.2

61.2

275.0

0.0

0.0

0.0

0.0

0.0

0.0

2.5

0.0

0.0

0.0

0.0

0.0

0.0

2.5

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Sm]

1

2

3

4

5

6

184.5

136.4

121.4

2.5

0.0

0.0

136.4

184.5

121.4

0.0

0.0

0.0

121.4

121.4

190.7

0.0

0.0

0.0

2.5

0.0

0.0

15.1

0.0

0.0

0.0

0.0

0.0

0.0

15.1

2.5

0.0

0.0

0.0

0.0

2.5

24.1
Elastic constants [La]

1

2

3

4

5

6

180.9

135.3

121.5

0.0

0.0

0.0

135.3

180.9

121.5

0.0

0.0

0.0

121.5

121.5

187.8

0.0

0.0

0.0

0.0

0.0

0.0

14.4

0.0

0.0

0.0

0.0

0.0

0.0

14.4

0.0

0.0

0.0

0.0

0.0

0.0

22.8
Elastic constants [diamond]

1

2

3

4

5

6

38.1

53.2

53.2

0.0

0.0

0.0

53.2

38.1

53.2

0.0

0.0

0.0

53.2

53.2

38.1

0.0

0.0

0.0

0.0

0.0

0.0

39.8

0.0

0.0

0.0

0.0

0.0

0.0

39.8

0.0

0.0

0.0

0.0

0.0

0.0

39.8
Elastic constants [sc]

1

2

3

4

5

6

263.8

33.4

33.4

0.0

0.0

0.0

33.4

263.8

33.4

0.0

0.0

0.0

33.4

33.4

263.8

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

164.7

140.0

140.0

0.0

0.0

0.0

140.0

164.7

140.0

0.0

0.0

0.0

140.0

140.0

164.7

0.0

0.0

0.0

0.0

0.0

0.0

23.9

0.0

0.0

0.0

0.0

0.0

0.0

23.9

0.0

0.0

0.0

0.0

0.0

0.0

23.9
Elastic constants [bcc]

1

2

3

4

5

6

138.3

148.6

148.6

0.0

0.0

0.0

148.6

138.3

148.6

0.0

0.0

0.0

148.6

148.6

138.3

0.0

0.0

0.0

0.0

0.0

0.0

57.4

0.0

0.0

0.0

0.0

0.0

0.0

57.4

0.0

0.0

0.0

0.0

0.0

0.0

57.4
Elastic constants [hcp]

1

2

3

4

5

6

190.8

136.8

119.5

0.0

0.0

0.0

136.8

190.8

119.5

0.0

0.0

0.0

119.5

119.5

195.0

0.0

0.0

0.0

0.0

0.0

0.0

17.6

0.0

0.0

0.0

0.0

0.0

0.0

17.7

0.0

0.0

0.0

0.0

0.0

0.0

27.1