polymlp-00183-hybrid-0002 (Au-2024-06-06-hybrid)

Energy distribution

../../../../_images/distribution2264.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred89.png

Equation of state

../../../../_images/polymlp_eos89.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep89.png

Phonon density of states

../../../../_images/polymlp_phonon_dos89.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-52914-[ccp-Cu]

-3.04196

-3.04127

icsd-57192-[Cs(tP8)]

-3.04191

-3.04089

icsd-248500-[O2(mS4)]

-3.04173

-3.04126

icsd-104296-[Hg(LT)]

-3.04169

-3.03514

icsd-52501-[Te(mP4)]

-3.04169

-3.04071

icsd-168172-[I(Immm)]

-3.04164

-3.04156

icsd-639810-[In]

-3.0416

-3.04157

icsd-108682-[Pr(hP6)]

-3.04157

-3.03503

icsd-161381-[K(HP)]

-3.03826

-3.03867

icsd-52916-[La]

-3.03822

-3.03862

icsd-652633-[Sm]

-3.03756

-3.03621

icsd-652876-[hcp-Mg]

-3.0357

-3.03644

icsd-653381-[U]

-3.03564

-3.03632

icsd-31692-[Pu(mP16)]

-3.03563

-3.03463

icsd-157920-[IrV]

-3.0294

-3.02974

icsd-43216-[Sn(tI2)]

-3.02872

-3.02884

icsd-648333-[Pa]

-3.02871

-3.02885

icsd-246446-[Bi(III)]

-3.02868

-3.02889

icsd-52412-[Sc]

-3.02854

-3.02989

icsd-194468-[I2]

-3.0285

-3.02749

icsd-76156-[bcc-W]

-3.02168

-3.0214

icsd-656457-[Po(hR1)]

-3.02158

-3.02059

icsd-644520-[N2(epsilon)]

-3.02145

-3.02154

icsd-109012-[Li(cI16)]

-3.02142

-3.01528

icsd-189786-[Si(oS16)]

-3.01611

-3.01358

icsd-30606-[Se(beta)]

-3.01586

-3.01417

icsd-248474-[Pu(oF8)]

-3.01368

-3.01356

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

-3.0118

-3.01194

icsd-31829-[Graphite(3R)]

-2.99241

-2.99208

icsd-24892-[N2]

-2.99214

-2.99182

icsd-609832-[P(black)]

-2.98916

-2.98879

icsd-188336-[(Ca8)xCa2]

-2.98914

-2.98877

icsd-245956-[Ge]

-2.98867

-2.99079

icsd-189460-[MnP]

-2.98372

-2.9842

icsd-173517-[Ge(HP)]

-2.98139

-2.9844

icsd-56897-[SmNiSb]

-2.98035

-2.97997

icsd-187431-[CaHg2]

-2.98035

-2.97999

icsd-76041-[U(beta)]

-2.98004

-2.97664

icsd-642937-[Mn(cP20)]

-2.97987

-2.97829

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

-2.97312

-2.97234

icsd-162242-[Ca(III)]

-2.96808

-2.96846

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

-2.96807

-2.96787

icsd-26482-[N2(cP8)]

-2.96423

-2.96466

icsd-27249-[CO]

-2.96422

-2.96465

icsd-280872-[Ta(tP30)]

-2.9618

-2.96113

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

-2.96163

-2.96099

icsd-2091-[Se3S5]

-2.95567

-2.95844

icsd-653797-[Pu(mS34)]

-2.94638

-2.94625

icsd-165725-[Co(tP28)]

-2.93897

-2.93767

icsd-43539-[Ga(Cmcm)]

-2.93088

-2.92869

icsd-62747-[B(hR12)]

-2.92727

-2.92624

icsd-109018-[Cs(HP)]

-2.9247

-2.92438

icsd-165132-[B28]

-2.92097

-2.92052

icsd-108326-[Cr3Si]

-2.92001

-2.91305

icsd-42679-[Sb(mP4)]

-2.91041

-2.90889

icsd-26463-[S12]

-2.90662

-2.90603

icsd-162256-[Ga]

-2.9014

-2.90095

icsd-189436-[B(tP50)]

-2.89563

-2.89524

icsd-56503-[GaSb]

-2.89168

-2.88969

icsd-236662-[Sn]

-2.89162

-2.88965

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

-2.8621

-2.85765

icsd-182587-[Nickeline-NiAs]

-2.85029

-2.8497

icsd-31170-[C(P63mc)]

-2.85028

-2.84958

icsd-15535-[O2(hR2)]

-2.844

-2.84231

icsd-616526-[As]

-2.84396

-2.84232

icsd-97742-[Sb2Te3]

-2.84396

-2.8437

icsd-653045-[Se(gamma)]

-2.84393

-2.84379

icsd-43211-[Po(alpha)]

-2.84392

-2.84294

icsd-181082-[C(P1)]

-2.84392

-2.84294

icsd-109027-[Sr(HP)]

-2.84392

-2.84291

icsd-182732-[BN(P1)]

-2.84392

-2.84291

icsd-37090-[S6]

-2.82285

-2.82532

icsd-88815-[Graphite(oS16)]

-2.77162

-2.76988

icsd-185973-[C3N2]

-2.73046

-2.73016

icsd-28540-[H2]

-2.61068

-2.61038

icsd-193439-[Graphite(2H)]

-2.49612

-2.49604

icsd-88820-[Si(HP)]

-2.39949

-2.39803

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

-2.33973

-2.33911

icsd-167204-[Ge(hP8)]

-2.33803

-2.33468

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

-2.33484

-2.334

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

-2.33093

-2.33084

icsd-245950-[Ge(cF136)]

-2.3205

-2.31996

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

36.0174

3.5022

3.5022

2.9364

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

78.3158

5.3426

5.3426

2.7437

90.0

90.0

90.0
Lattice constants [Sm] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

160.8416

2.9166

2.9166

21.8336

90.0

90.0

120.0
Lattice constants [La] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

71.4837

2.9197

2.9197

9.6828

90.0

90.0

120.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

231.5379

6.1406

6.1406

6.1406

90.0

90.0

90.0
Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

20.611

2.7418

2.7418

2.7418

90.0

90.0

90.0
Lattice constants [fcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

71.4303

4.1492

4.1492

4.1492

90.0

90.0

90.0
Lattice constants [bcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

35.8273

3.2966

3.2966

3.2966

90.0

90.0

90.0
Lattice constants [hcp] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

35.7722

2.9107

2.9107

4.8754

90.0

90.0

120.0

Elastic constants

Elastic constants [Sn(tI2)]

1

2

3

4

5

6

137.2

143.9

143.8

0.0

0.0

0.0

143.9

137.2

143.8

0.0

0.0

0.0

143.8

143.8

196.8

0.0

0.0

0.0

0.0

0.0

0.0

34.0

0.0

0.0

0.0

0.0

0.0

0.0

34.0

0.0

0.0

0.0

0.0

0.0

0.0

53.2
Elastic constants [Sn]

1

2

3

4

5

6

240.2

71.1

59.1

0.0

0.0

0.0

71.1

240.2

59.1

0.0

0.0

0.0

59.1

59.1

287.8

0.0

0.0

0.0

0.0

0.0

0.0

2.3

0.0

0.0

0.0

0.0

0.0

0.0

2.3

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Sm]

1

2

3

4

5

6

191.1

139.0

123.5

1.6

0.0

0.0

139.0

191.1

123.5

0.0

0.0

0.0

123.5

123.5

193.6

0.0

0.0

0.0

1.6

0.0

0.0

15.7

0.0

0.0

0.0

0.0

0.0

0.0

15.7

1.7

0.0

0.0

0.0

0.0

1.7

26.2
Elastic constants [La]

1

2

3

4

5

6

187.5

137.6

123.0

0.0

0.0

0.0

137.6

187.5

123.0

0.0

0.0

0.0

123.0

123.0

192.3

0.0

0.0

0.0

0.0

0.0

0.0

15.1

0.0

0.0

0.0

0.0

0.0

0.0

15.1

0.0

0.0

0.0

0.0

0.0

0.0

25.1
Elastic constants [diamond]

1

2

3

4

5

6

49.3

58.1

58.1

0.0

0.0

0.0

58.1

49.3

58.1

0.0

0.0

0.0

58.1

58.1

49.3

0.0

0.0

0.0

0.0

0.0

0.0

39.1

0.0

0.0

0.0

0.0

0.0

0.0

39.1

0.0

0.0

0.0

0.0

0.0

0.0

39.1
Elastic constants [sc]

1

2

3

4

5

6

271.0

30.4

30.4

0.0

0.0

0.0

30.4

271.0

30.4

0.0

0.0

0.0

30.4

30.4

271.0

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

0.0
Elastic constants [fcc]

1

2

3

4

5

6

169.3

145.6

145.6

0.0

0.0

0.0

145.6

169.3

145.6

0.0

0.0

0.0

145.6

145.6

169.3

0.0

0.0

0.0

0.0

0.0

0.0

27.1

0.0

0.0

0.0

0.0

0.0

0.0

27.1

0.0

0.0

0.0

0.0

0.0

0.0

27.1
Elastic constants [bcc]

1

2

3

4

5

6

141.8

150.7

150.7

0.0

0.0

0.0

150.7

141.8

150.7

0.0

0.0

0.0

150.7

150.7

141.8

0.0

0.0

0.0

0.0

0.0

0.0

54.9

0.0

0.0

0.0

0.0

0.0

0.0

54.9

0.0

0.0

0.0

0.0

0.0

0.0

54.9
Elastic constants [hcp]

1

2

3

4

5

6

196.0

139.3

121.2

0.0

0.0

0.0

139.3

196.0

121.2

0.0

0.0

0.0

121.2

121.2

191.7

0.0

0.0

0.0

0.0

0.0

0.0

17.2

0.0

0.0

0.0

0.0

0.0

0.0

17.2

0.0

0.0

0.0

0.0

0.0

0.0

28.5