polymlp-00136 (Au-2024-06-05)

Energy distribution

../../../../_images/distribution2248.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred73.png

Equation of state

../../../../_images/polymlp_eos73.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep73.png

Phonon density of states

../../../../_images/polymlp_phonon_dos73.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-52914-[ccp-Cu]

-3.04202

-3.04127

icsd-57192-[Cs(tP8)]

-3.04197

-3.04089

icsd-248500-[O2(mS4)]

-3.04177

-3.04126

icsd-104296-[Hg(LT)]

-3.04175

-3.03514

icsd-52501-[Te(mP4)]

-3.04173

-3.04071

icsd-168172-[I(Immm)]

-3.04169

-3.04156

icsd-639810-[In]

-3.04165

-3.04157

icsd-108682-[Pr(hP6)]

-3.04162

-3.03503

icsd-161381-[K(HP)]

-3.03823

-3.03867

icsd-52916-[La]

-3.03819

-3.03862

icsd-652633-[Sm]

-3.03769

-3.03621

icsd-652876-[hcp-Mg]

-3.03585

-3.03644

icsd-653381-[U]

-3.03579

-3.03632

icsd-31692-[Pu(mP16)]

-3.03577

-3.03463

icsd-157920-[IrV]

-3.02899

-3.02974

icsd-43216-[Sn(tI2)]

-3.02879

-3.02884

icsd-648333-[Pa]

-3.02878

-3.02885

icsd-246446-[Bi(III)]

-3.02873

-3.02889

icsd-194468-[I2]

-3.02868

-3.02749

icsd-52412-[Sc]

-3.02858

-3.02989

icsd-76156-[bcc-W]

-3.02165

-3.0214

icsd-656457-[Po(hR1)]

-3.02156

-3.02059

icsd-644520-[N2(epsilon)]

-3.02144

-3.02154

icsd-109012-[Li(cI16)]

-3.02141

-3.01528

icsd-189786-[Si(oS16)]

-3.01581

-3.01358

icsd-30606-[Se(beta)]

-3.01564

-3.01417

icsd-248474-[Pu(oF8)]

-3.01385

-3.01356

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

-3.01239

-3.01194

icsd-24892-[N2]

-2.99258

-2.99182

icsd-31829-[Graphite(3R)]

-2.99256

-2.99208

icsd-609832-[P(black)]

-2.9887

-2.98879

icsd-188336-[(Ca8)xCa2]

-2.98869

-2.98877

icsd-245956-[Ge]

-2.98699

-2.99079

icsd-189460-[MnP]

-2.98387

-2.9842

icsd-56897-[SmNiSb]

-2.98025

-2.97997

icsd-187431-[CaHg2]

-2.98024

-2.97999

icsd-173517-[Ge(HP)]

-2.97971

-2.9844

icsd-76041-[U(beta)]

-2.97965

-2.97664

icsd-642937-[Mn(cP20)]

-2.97925

-2.97829

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

-2.9731

-2.97234

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

-2.96808

-2.96787

icsd-162242-[Ca(III)]

-2.96808

-2.96846

icsd-26482-[N2(cP8)]

-2.96453

-2.96466

icsd-27249-[CO]

-2.96452

-2.96465

icsd-280872-[Ta(tP30)]

-2.96222

-2.96113

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

-2.96205

-2.96099

icsd-2091-[Se3S5]

-2.95655

-2.95844

icsd-653797-[Pu(mS34)]

-2.9465

-2.94625

icsd-165725-[Co(tP28)]

-2.93842

-2.93767

icsd-43539-[Ga(Cmcm)]

-2.93075

-2.92869

icsd-62747-[B(hR12)]

-2.92726

-2.92624

icsd-109018-[Cs(HP)]

-2.92511

-2.92438

icsd-165132-[B28]

-2.9215

-2.92052

icsd-108326-[Cr3Si]

-2.92001

-2.91305

icsd-42679-[Sb(mP4)]

-2.91034

-2.90889

icsd-26463-[S12]

-2.90724

-2.90603

icsd-162256-[Ga]

-2.90129

-2.90095

icsd-189436-[B(tP50)]

-2.89609

-2.89524

icsd-56503-[GaSb]

-2.89168

-2.88969

icsd-236662-[Sn]

-2.89163

-2.88965

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

-2.86232

-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]

-2.82295

-2.82532

icsd-88815-[Graphite(oS16)]

-2.77061

-2.76988

icsd-185973-[C3N2]

-2.73081

-2.73016

icsd-28540-[H2]

-2.61094

-2.61038

icsd-193439-[Graphite(2H)]

-2.49609

-2.49604

icsd-88820-[Si(HP)]

-2.39907

-2.39803

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

-2.33986

-2.33911

icsd-167204-[Ge(hP8)]

-2.3359

-2.33468

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

-2.33479

-2.334

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

-2.33093

-2.33084

icsd-245950-[Ge(cF136)]

-2.32055

-2.31996

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

36.0032

3.4992

3.4992

2.9404

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

78.3394

5.3418

5.3418

2.7454

90.0

90.0

90.0
Lattice constants [Sm] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

160.864

2.9173

2.9173

21.826

90.0

90.0

120.0
Lattice constants [La] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

71.4883

2.9207

2.9207

9.6765

90.0

90.0

120.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

231.6566

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

20.6156

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

71.4319

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

35.8283

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

35.7737

2.9095

2.9095

4.8796

90.0

90.0

120.0

Elastic constants

Elastic constants [Sn(tI2)]

1

2

3

4

5

6

139.5

143.7

147.7

0.0

0.0

0.0

143.7

139.5

147.7

0.0

0.0

0.0

147.7

147.7

200.7

0.0

0.0

0.0

0.0

0.0

0.0

34.9

0.0

0.0

0.0

0.0

0.0

0.0

34.9

0.0

0.0

0.0

0.0

0.0

0.0

58.2
Elastic constants [Sn]

1

2

3

4

5

6

251.5

57.6

61.4

0.0

0.0

0.0

57.6

251.5

61.4

0.0

0.0

0.0

61.4

61.4

296.9

0.0

0.0

0.0

0.0

0.0

0.0

2.2

0.0

0.0

0.0

0.0

0.0

0.0

2.2

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Sm]

1

2

3

4

5

6

190.9

143.1

124.1

1.8

0.0

0.0

143.1

190.9

124.1

0.0

0.0

0.0

124.1

124.1

187.0

0.0

0.0

0.0

1.8

0.0

0.0

16.7

0.0

0.0

0.0

0.0

0.0

0.0

16.8

1.8

0.0

0.0

0.0

0.0

1.8

23.9
Elastic constants [La]

1

2

3

4

5

6

189.6

144.1

127.2

0.0

0.0

0.0

144.1

189.6

127.3

0.0

0.0

0.0

127.2

127.3

185.2

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

16.1

0.0

0.0

0.0

0.0

0.0

0.0

22.7
Elastic constants [diamond]

1

2

3

4

5

6

51.9

62.1

62.1

0.0

0.0

0.0

62.1

51.9

62.1

0.0

0.0

0.0

62.1

62.1

51.9

0.0

0.0

0.0

0.0

0.0

0.0

39.3

0.0

0.0

0.0

0.0

0.0

0.0

39.3

0.0

0.0

0.0

0.0

0.0

0.0

39.3
Elastic constants [sc]

1

2

3

4

5

6

283.8

31.4

31.4

0.0

0.0

0.0

31.4

283.8

31.4

0.0

0.0

0.0

31.4

31.4

283.8

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

171.3

146.8

146.8

0.0

0.0

0.0

146.8

171.3

146.8

0.0

0.0

0.0

146.8

146.8

171.3

0.0

0.0

0.0

0.0

0.0

0.0

28.5

0.0

0.0

0.0

0.0

0.0

0.0

28.5

0.0

0.0

0.0

0.0

0.0

0.0

28.5
Elastic constants [bcc]

1

2

3

4

5

6

143.0

154.3

154.3

0.0

0.0

0.0

154.3

143.0

154.3

0.0

0.0

0.0

154.3

154.3

143.0

0.0

0.0

0.0

0.0

0.0

0.0

53.7

0.0

0.0

0.0

0.0

0.0

0.0

53.7

0.0

0.0

0.0

0.0

0.0

0.0

53.7
Elastic constants [hcp]

1

2

3

4

5

6

195.6

143.0

118.0

0.0

0.0

0.0

143.0

195.6

118.0

0.0

0.0

0.0

118.0

118.0

190.4

0.0

0.0

0.0

0.0

0.0

0.0

17.9

0.0

0.0

0.0

0.0

0.0

0.0

17.8

0.0

0.0

0.0

0.0

0.0

0.0

26.3