polymlp-00136-hybrid-0011 (Au-2024-06-06-hybrid)

Energy distribution

../../../../_images/distribution2261.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred86.png

Equation of state

../../../../_images/polymlp_eos86.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep86.png

Phonon density of states

../../../../_images/polymlp_phonon_dos86.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-52914-[ccp-Cu]

-3.04204

-3.04127

icsd-57192-[Cs(tP8)]

-3.04198

-3.04089

icsd-248500-[O2(mS4)]

-3.04178

-3.04126

icsd-104296-[Hg(LT)]

-3.04176

-3.03514

icsd-52501-[Te(mP4)]

-3.04174

-3.04071

icsd-168172-[I(Immm)]

-3.04171

-3.04156

icsd-639810-[In]

-3.04167

-3.04157

icsd-108682-[Pr(hP6)]

-3.04163

-3.03503

icsd-161381-[K(HP)]

-3.03828

-3.03867

icsd-52916-[La]

-3.03823

-3.03862

icsd-652633-[Sm]

-3.03762

-3.03621

icsd-652876-[hcp-Mg]

-3.03584

-3.03644

icsd-653381-[U]

-3.03577

-3.03632

icsd-31692-[Pu(mP16)]

-3.03575

-3.03463

icsd-157920-[IrV]

-3.02916

-3.02974

icsd-43216-[Sn(tI2)]

-3.02885

-3.02884

icsd-648333-[Pa]

-3.02884

-3.02885

icsd-246446-[Bi(III)]

-3.0288

-3.02889

icsd-194468-[I2]

-3.02871

-3.02749

icsd-52412-[Sc]

-3.02864

-3.02989

icsd-76156-[bcc-W]

-3.02171

-3.0214

icsd-656457-[Po(hR1)]

-3.02162

-3.02059

icsd-644520-[N2(epsilon)]

-3.0215

-3.02154

icsd-109012-[Li(cI16)]

-3.02144

-3.01528

icsd-189786-[Si(oS16)]

-3.01554

-3.01358

icsd-30606-[Se(beta)]

-3.0155

-3.01417

icsd-248474-[Pu(oF8)]

-3.0139

-3.01356

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

-3.0123

-3.01194

icsd-31829-[Graphite(3R)]

-2.99266

-2.99208

icsd-24892-[N2]

-2.99262

-2.99182

icsd-609832-[P(black)]

-2.98869

-2.98879

icsd-188336-[(Ca8)xCa2]

-2.98868

-2.98877

icsd-245956-[Ge]

-2.98736

-2.99079

icsd-189460-[MnP]

-2.98383

-2.9842

icsd-173517-[Ge(HP)]

-2.98197

-2.9844

icsd-56897-[SmNiSb]

-2.98026

-2.97997

icsd-187431-[CaHg2]

-2.98026

-2.97999

icsd-642937-[Mn(cP20)]

-2.97928

-2.97829

icsd-76041-[U(beta)]

-2.97805

-2.97664

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

-2.97311

-2.97234

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

-2.96808

-2.96787

icsd-162242-[Ca(III)]

-2.96808

-2.96846

icsd-26482-[N2(cP8)]

-2.96449

-2.96466

icsd-27249-[CO]

-2.96448

-2.96465

icsd-280872-[Ta(tP30)]

-2.96214

-2.96113

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

-2.96199

-2.96099

icsd-2091-[Se3S5]

-2.95816

-2.95844

icsd-653797-[Pu(mS34)]

-2.94657

-2.94625

icsd-165725-[Co(tP28)]

-2.93826

-2.93767

icsd-43539-[Ga(Cmcm)]

-2.93069

-2.92869

icsd-62747-[B(hR12)]

-2.92727

-2.92624

icsd-109018-[Cs(HP)]

-2.92513

-2.92438

icsd-165132-[B28]

-2.92161

-2.92052

icsd-108326-[Cr3Si]

-2.92006

-2.91305

icsd-42679-[Sb(mP4)]

-2.91024

-2.90889

icsd-26463-[S12]

-2.90717

-2.90603

icsd-162256-[Ga]

-2.90134

-2.90095

icsd-189436-[B(tP50)]

-2.89607

-2.89524

icsd-56503-[GaSb]

-2.89172

-2.88969

icsd-236662-[Sn]

-2.89167

-2.88965

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

-2.8623

-2.85765

icsd-182587-[Nickeline-NiAs]

-2.85027

-2.8497

icsd-31170-[C(P63mc)]

-2.85024

-2.84958

icsd-15535-[O2(hR2)]

-2.84406

-2.84231

icsd-616526-[As]

-2.84403

-2.84232

icsd-97742-[Sb2Te3]

-2.84402

-2.8437

icsd-653045-[Se(gamma)]

-2.844

-2.84379

icsd-43211-[Po(alpha)]

-2.844

-2.84294

icsd-181082-[C(P1)]

-2.844

-2.84294

icsd-109027-[Sr(HP)]

-2.844

-2.84291

icsd-182732-[BN(P1)]

-2.844

-2.84291

icsd-37090-[S6]

-2.82294

-2.82532

icsd-88815-[Graphite(oS16)]

-2.77059

-2.76988

icsd-185973-[C3N2]

-2.73083

-2.73016

icsd-28540-[H2]

-2.61093

-2.61038

icsd-193439-[Graphite(2H)]

-2.49612

-2.49604

icsd-88820-[Si(HP)]

-2.39892

-2.39803

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

-2.33983

-2.33911

icsd-167204-[Ge(hP8)]

-2.3358

-2.33468

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

-2.3348

-2.334

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

-2.33091

-2.33084

icsd-245950-[Ge(cF136)]

-2.32056

-2.31996

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

36.0076

3.5

3.5

2.9394

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

78.3267

5.3414

5.3414

2.7453

90.0

90.0

90.0
Lattice constants [Sm] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

160.8476

2.9176

2.9176

21.8186

90.0

90.0

120.0
Lattice constants [La] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

71.4821

2.9209

2.9209

9.6745

90.0

90.0

120.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

231.6599

6.1416

6.1416

6.1416

90.0

90.0

90.0
Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

20.6158

2.742

2.742

2.742

90.0

90.0

90.0
Lattice constants [fcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

71.4283

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

35.828

3.2967

3.2967

3.2967

90.0

90.0

90.0
Lattice constants [hcp] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

35.7722

2.9097

2.9097

4.8789

90.0

90.0

120.0

Elastic constants

Elastic constants [Sn(tI2)]

1

2

3

4

5

6

140.9

145.7

148.0

0.0

0.0

0.0

145.7

140.9

148.0

0.0

0.0

0.0

148.0

148.0

200.8

0.0

0.0

0.0

0.0

0.0

0.0

34.1

0.0

0.0

0.0

0.0

0.0

0.0

34.1

0.0

0.0

0.0

0.0

0.0

0.0

58.9
Elastic constants [Sn]

1

2

3

4

5

6

247.5

56.4

60.7

0.0

0.0

0.0

56.4

247.5

60.7

0.0

0.0

0.0

60.7

60.7

297.5

0.0

0.0

0.0

0.0

0.0

0.0

2.8

0.0

0.0

0.0

0.0

0.0

0.0

2.8

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Sm]

1

2

3

4

5

6

191.3

143.0

124.0

1.7

0.0

0.0

143.0

191.3

124.0

0.0

0.0

0.0

124.0

124.0

183.3

0.0

0.0

0.0

1.7

0.0

0.0

16.9

0.0

0.0

0.0

0.0

0.0

0.0

16.9

1.8

0.0

0.0

0.0

0.0

1.8

24.1
Elastic constants [La]

1

2

3

4

5

6

189.6

143.5

126.1

0.0

0.0

0.0

143.5

189.6

126.1

0.0

0.0

0.0

126.1

126.1

182.5

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

16.2

0.0

0.0

0.0

0.0

0.0

0.0

23.0
Elastic constants [diamond]

1

2

3

4

5

6

48.4

61.8

61.8

0.0

0.0

0.0

61.8

48.4

61.8

0.0

0.0

0.0

61.8

61.8

48.4

0.0

0.0

0.0

0.0

0.0

0.0

39.0

0.0

0.0

0.0

0.0

0.0

0.0

39.0

0.0

0.0

0.0

0.0

0.0

0.0

39.0
Elastic constants [sc]

1

2

3

4

5

6

284.6

31.9

31.9

0.0

0.0

0.0

31.9

284.6

31.9

0.0

0.0

0.0

31.9

31.9

284.6

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

170.0

146.2

146.2

0.0

0.0

0.0

146.2

170.0

146.2

0.0

0.0

0.0

146.2

146.2

170.0

0.0

0.0

0.0

0.0

0.0

0.0

28.8

0.0

0.0

0.0

0.0

0.0

0.0

28.8

0.0

0.0

0.0

0.0

0.0

0.0

28.8
Elastic constants [bcc]

1

2

3

4

5

6

143.0

153.5

153.5

0.0

0.0

0.0

153.5

143.0

153.5

0.0

0.0

0.0

153.5

153.5

143.0

0.0

0.0

0.0

0.0

0.0

0.0

53.6

0.0

0.0

0.0

0.0

0.0

0.0

53.6

0.0

0.0

0.0

0.0

0.0

0.0

53.6
Elastic constants [hcp]

1

2

3

4

5

6

196.4

143.6

118.8

0.0

0.0

0.0

143.6

196.4

118.8

0.0

0.0

0.0

118.8

118.8

188.5

0.0

0.0

0.0

0.0

0.0

0.0

17.4

0.0

0.0

0.0

0.0

0.0

0.0

17.4

0.0

0.0

0.0

0.0

0.0

0.0

26.3