polymlp-00002-hybrid-0001 (Au-2024-06-06-hybrid)

Energy distribution

../../../../_images/distribution2257.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred82.png

Equation of state

../../../../_images/polymlp_eos82.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep82.png

Phonon density of states

../../../../_images/polymlp_phonon_dos82.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-52914-[ccp-Cu]

-3.04175

-3.04127

icsd-57192-[Cs(tP8)]

-3.0417

-3.04089

icsd-248500-[O2(mS4)]

-3.04155

-3.04126

icsd-104296-[Hg(LT)]

-3.04152

-3.03514

icsd-52501-[Te(mP4)]

-3.04151

-3.04071

icsd-168172-[I(Immm)]

-3.04149

-3.04156

icsd-639810-[In]

-3.04145

-3.04157

icsd-108682-[Pr(hP6)]

-3.04141

-3.03503

icsd-161381-[K(HP)]

-3.03899

-3.03867

icsd-52916-[La]

-3.03893

-3.03862

icsd-652633-[Sm]

-3.03842

-3.03621

icsd-31692-[Pu(mP16)]

-3.03675

-3.03463

icsd-652876-[hcp-Mg]

-3.0367

-3.03644

icsd-653381-[U]

-3.03666

-3.03632

icsd-157920-[IrV]

-3.02852

-3.02974

icsd-43216-[Sn(tI2)]

-3.02752

-3.02884

icsd-648333-[Pa]

-3.02752

-3.02885

icsd-246446-[Bi(III)]

-3.02748

-3.02889

icsd-52412-[Sc]

-3.02734

-3.02989

icsd-194468-[I2]

-3.02732

-3.02749

icsd-189786-[Si(oS16)]

-3.0212

-3.01358

icsd-30606-[Se(beta)]

-3.02093

-3.01417

icsd-109012-[Li(cI16)]

-3.02038

-3.01528

icsd-76156-[bcc-W]

-3.02019

-3.0214

icsd-656457-[Po(hR1)]

-3.0201

-3.02059

icsd-644520-[N2(epsilon)]

-3.01999

-3.02154

icsd-248474-[Pu(oF8)]

-3.01251

-3.01356

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

-3.01013

-3.01194

icsd-24892-[N2]

-2.99201

-2.99182

icsd-31829-[Graphite(3R)]

-2.99197

-2.99208

icsd-609832-[P(black)]

-2.98761

-2.98879

icsd-188336-[(Ca8)xCa2]

-2.98758

-2.98877

icsd-245956-[Ge]

-2.98432

-2.99079

icsd-76041-[U(beta)]

-2.98311

-2.97664

icsd-189460-[MnP]

-2.98247

-2.9842

icsd-173517-[Ge(HP)]

-2.98131

-2.9844

icsd-56897-[SmNiSb]

-2.97918

-2.97997

icsd-187431-[CaHg2]

-2.97918

-2.97999

icsd-642937-[Mn(cP20)]

-2.97578

-2.97829

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

-2.97239

-2.97234

icsd-162242-[Ca(III)]

-2.96717

-2.96846

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

-2.96717

-2.96787

icsd-280872-[Ta(tP30)]

-2.96153

-2.96113

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

-2.9613

-2.96099

icsd-26482-[N2(cP8)]

-2.95925

-2.96466

icsd-27249-[CO]

-2.95923

-2.96465

icsd-2091-[Se3S5]

-2.95645

-2.95844

icsd-653797-[Pu(mS34)]

-2.94798

-2.94625

icsd-165725-[Co(tP28)]

-2.94084

-2.93767

icsd-43539-[Ga(Cmcm)]

-2.93209

-2.92869

icsd-62747-[B(hR12)]

-2.92764

-2.92624

icsd-109018-[Cs(HP)]

-2.92687

-2.92438

icsd-108326-[Cr3Si]

-2.92511

-2.91305

icsd-165132-[B28]

-2.91886

-2.92052

icsd-42679-[Sb(mP4)]

-2.913

-2.90889

icsd-26463-[S12]

-2.90277

-2.90603

icsd-162256-[Ga]

-2.9009

-2.90095

icsd-189436-[B(tP50)]

-2.89216

-2.89524

icsd-56503-[GaSb]

-2.89108

-2.88969

icsd-236662-[Sn]

-2.89102

-2.88965

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

-2.85971

-2.85765

icsd-31170-[C(P63mc)]

-2.85048

-2.84958

icsd-182587-[Nickeline-NiAs]

-2.85032

-2.8497

icsd-15535-[O2(hR2)]

-2.84427

-2.84231

icsd-97742-[Sb2Te3]

-2.84424

-2.8437

icsd-616526-[As]

-2.84423

-2.84232

icsd-653045-[Se(gamma)]

-2.84421

-2.84379

icsd-182732-[BN(P1)]

-2.8442

-2.84291

icsd-109027-[Sr(HP)]

-2.8442

-2.84291

icsd-43211-[Po(alpha)]

-2.8442

-2.84294

icsd-181082-[C(P1)]

-2.8442

-2.84294

icsd-37090-[S6]

-2.8231

-2.82532

icsd-88815-[Graphite(oS16)]

-2.76724

-2.76988

icsd-185973-[C3N2]

-2.73583

-2.73016

icsd-28540-[H2]

-2.61154

-2.61038

icsd-193439-[Graphite(2H)]

-2.49532

-2.49604

icsd-88820-[Si(HP)]

-2.40578

-2.39803

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

-2.33604

-2.33911

icsd-167204-[Ge(hP8)]

-2.33562

-2.33468

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

-2.33446

-2.33084

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

-2.33264

-2.334

icsd-245950-[Ge(cF136)]

-2.32117

-2.31996

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

35.9834

3.5004

3.5004

2.9367

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

78.3785

5.3404

5.3404

2.7482

90.0

90.0

90.0
Lattice constants [Sm] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

161.0876

2.9229

2.9229

21.7721

90.0

90.0

120.0
Lattice constants [La] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

71.5662

2.9248

2.9248

9.66

90.0

90.0

120.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

230.6655

6.1328

6.1328

6.1328

90.0

90.0

90.0
Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

20.5778

2.7403

2.7403

2.7403

90.0

90.0

90.0
Lattice constants [fcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

71.4549

4.1496

4.1496

4.1496

90.0

90.0

90.0
Lattice constants [bcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

35.8372

3.2969

3.2969

3.2969

90.0

90.0

90.0
Lattice constants [hcp] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

35.8312

2.9185

2.9185

4.8574

90.0

90.0

120.0

Elastic constants

Elastic constants [Sn(tI2)]

1

2

3

4

5

6

137.0

142.6

139.7

0.0

0.0

0.0

142.6

137.0

139.7

0.0

0.0

0.0

139.7

139.7

186.7

0.0

0.0

0.0

0.0

0.0

0.0

30.9

0.0

0.0

0.0

0.0

0.0

0.0

30.9

0.0

0.0

0.0

0.0

0.0

0.0

54.4
Elastic constants [Sn]

1

2

3

4

5

6

206.9

57.6

70.0

0.0

0.0

0.0

57.6

206.9

70.0

0.0

0.0

0.0

70.0

70.0

268.0

0.0

0.0

0.0

0.0

0.0

0.0

3.2

0.0

0.0

0.0

0.0

0.0

0.0

3.2

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Sm]

1

2

3

4

5

6

181.6

140.4

129.6

1.9

0.0

0.0

140.4

181.6

129.6

0.0

0.0

0.0

129.6

129.6

189.1

0.0

0.0

0.0

1.9

0.0

0.0

16.1

0.0

0.0

0.0

0.0

0.0

0.0

16.1

1.9

0.0

0.0

0.0

0.0

1.9

21.4
Elastic constants [La]

1

2

3

4

5

6

179.9

139.6

129.9

0.0

0.0

0.0

139.6

179.9

129.9

0.0

0.0

0.0

129.9

129.9

186.5

0.0

0.0

0.0

0.0

0.0

0.0

15.4

0.0

0.0

0.0

0.0

0.0

0.0

15.4

0.0

0.0

0.0

0.0

0.0

0.0

20.9
Elastic constants [diamond]

1

2

3

4

5

6

50.9

59.5

59.5

0.0

0.0

0.0

59.5

50.9

59.5

0.0

0.0

0.0

59.5

59.5

50.9

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 [sc]

1

2

3

4

5

6

222.2

44.1

44.1

0.0

0.0

0.0

44.1

222.2

44.1

0.0

0.0

0.0

44.1

44.1

222.2

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

159.8

140.9

140.9

0.0

0.0

0.0

140.9

159.8

140.9

0.0

0.0

0.0

140.9

140.9

159.8

0.0

0.0

0.0

0.0

0.0

0.0

23.2

0.0

0.0

0.0

0.0

0.0

0.0

23.2

0.0

0.0

0.0

0.0

0.0

0.0

23.2
Elastic constants [bcc]

1

2

3

4

5

6

144.6

155.8

155.8

0.0

0.0

0.0

155.8

144.6

155.8

0.0

0.0

0.0

155.8

155.8

144.6

0.0

0.0

0.0

0.0

0.0

0.0

49.8

0.0

0.0

0.0

0.0

0.0

0.0

49.8

0.0

0.0

0.0

0.0

0.0

0.0

49.8
Elastic constants [hcp]

1

2

3

4

5

6

185.0

142.0

128.5

0.0

0.0

0.0

142.0

185.0

128.5

0.0

0.0

0.0

128.5

128.5

195.0

0.0

0.0

0.0

0.0

0.0

0.0

17.3

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

22.5