polymlp-00035 (Au-2024-06-05)

Energy distribution

../../../../_images/distribution2245.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred70.png

Equation of state

../../../../_images/polymlp_eos70.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep70.png

Phonon density of states

../../../../_images/polymlp_phonon_dos70.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-52914-[ccp-Cu]

-3.04206

-3.04127

icsd-57192-[Cs(tP8)]

-3.04201

-3.04089

icsd-248500-[O2(mS4)]

-3.04183

-3.04126

icsd-104296-[Hg(LT)]

-3.04179

-3.03514

icsd-52501-[Te(mP4)]

-3.04179

-3.04071

icsd-168172-[I(Immm)]

-3.04178

-3.04156

icsd-639810-[In]

-3.04175

-3.04157

icsd-108682-[Pr(hP6)]

-3.04167

-3.03503

icsd-161381-[K(HP)]

-3.03924

-3.03867

icsd-52916-[La]

-3.03919

-3.03862

icsd-652633-[Sm]

-3.03831

-3.03621

icsd-652876-[hcp-Mg]

-3.036

-3.03644

icsd-31692-[Pu(mP16)]

-3.03597

-3.03463

icsd-653381-[U]

-3.03594

-3.03632

icsd-157920-[IrV]

-3.0289

-3.02974

icsd-43216-[Sn(tI2)]

-3.02867

-3.02884

icsd-648333-[Pa]

-3.02867

-3.02885

icsd-246446-[Bi(III)]

-3.02863

-3.02889

icsd-52412-[Sc]

-3.0285

-3.02989

icsd-194468-[I2]

-3.02841

-3.02749

icsd-76156-[bcc-W]

-3.02066

-3.0214

icsd-656457-[Po(hR1)]

-3.02056

-3.02059

icsd-109012-[Li(cI16)]

-3.02047

-3.01528

icsd-644520-[N2(epsilon)]

-3.02044

-3.02154

icsd-189786-[Si(oS16)]

-3.01747

-3.01358

icsd-30606-[Se(beta)]

-3.01716

-3.01417

icsd-248474-[Pu(oF8)]

-3.01314

-3.01356

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

-3.01042

-3.01194

icsd-24892-[N2]

-2.99204

-2.99182

icsd-31829-[Graphite(3R)]

-2.99204

-2.99208

icsd-609832-[P(black)]

-2.98993

-2.98879

icsd-188336-[(Ca8)xCa2]

-2.9899

-2.98877

icsd-245956-[Ge]

-2.98397

-2.99079

icsd-189460-[MnP]

-2.9839

-2.9842

icsd-76041-[U(beta)]

-2.98193

-2.97664

icsd-56897-[SmNiSb]

-2.98158

-2.97997

icsd-187431-[CaHg2]

-2.98158

-2.97999

icsd-173517-[Ge(HP)]

-2.98142

-2.9844

icsd-642937-[Mn(cP20)]

-2.97949

-2.97829

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

-2.97243

-2.97234

icsd-162242-[Ca(III)]

-2.96784

-2.96846

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

-2.96784

-2.96787

icsd-26482-[N2(cP8)]

-2.96167

-2.96466

icsd-27249-[CO]

-2.96167

-2.96465

icsd-280872-[Ta(tP30)]

-2.96082

-2.96113

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

-2.96062

-2.96099

icsd-2091-[Se3S5]

-2.95547

-2.95844

icsd-653797-[Pu(mS34)]

-2.94516

-2.94625

icsd-165725-[Co(tP28)]

-2.93744

-2.93767

icsd-43539-[Ga(Cmcm)]

-2.93146

-2.92869

icsd-62747-[B(hR12)]

-2.92496

-2.92624

icsd-109018-[Cs(HP)]

-2.92441

-2.92438

icsd-108326-[Cr3Si]

-2.92088

-2.91305

icsd-165132-[B28]

-2.91752

-2.92052

icsd-42679-[Sb(mP4)]

-2.91336

-2.90889

icsd-26463-[S12]

-2.90406

-2.90603

icsd-162256-[Ga]

-2.90154

-2.90095

icsd-189436-[B(tP50)]

-2.89365

-2.89524

icsd-56503-[GaSb]

-2.88821

-2.88969

icsd-236662-[Sn]

-2.88815

-2.88965

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

-2.86201

-2.85765

icsd-31170-[C(P63mc)]

-2.85027

-2.84958

icsd-182587-[Nickeline-NiAs]

-2.85023

-2.8497

icsd-15535-[O2(hR2)]

-2.84362

-2.84231

icsd-97742-[Sb2Te3]

-2.84359

-2.8437

icsd-616526-[As]

-2.84359

-2.84232

icsd-653045-[Se(gamma)]

-2.84357

-2.84379

icsd-182732-[BN(P1)]

-2.84356

-2.84291

icsd-109027-[Sr(HP)]

-2.84356

-2.84291

icsd-43211-[Po(alpha)]

-2.84356

-2.84294

icsd-181082-[C(P1)]

-2.84356

-2.84294

icsd-37090-[S6]

-2.82298

-2.82532

icsd-88815-[Graphite(oS16)]

-2.77027

-2.76988

icsd-185973-[C3N2]

-2.72993

-2.73016

icsd-28540-[H2]

-2.61098

-2.61038

icsd-193439-[Graphite(2H)]

-2.49632

-2.49604

icsd-88820-[Si(HP)]

-2.40094

-2.39803

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

-2.33906

-2.33911

icsd-167204-[Ge(hP8)]

-2.33716

-2.33468

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

-2.33428

-2.334

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

-2.33152

-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

36.0357

3.5036

3.5036

2.9356

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

78.2597

5.3373

5.3373

2.7472

90.0

90.0

90.0
Lattice constants [Sm] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

160.9628

2.9195

2.9195

21.8057

90.0

90.0

120.0
Lattice constants [La] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

71.5104

2.9226

2.9226

9.6669

90.0

90.0

120.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

231.5126

6.1403

6.1403

6.1403

90.0

90.0

90.0
Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

20.5996

2.7413

2.7413

2.7413

90.0

90.0

90.0
Lattice constants [fcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

71.4347

4.1493

4.1493

4.1493

90.0

90.0

90.0
Lattice constants [bcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

35.8054

3.296

3.296

3.296

90.0

90.0

90.0
Lattice constants [hcp] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

35.8122

2.9133

2.9133

4.8722

90.0

90.0

120.0

Elastic constants

Elastic constants [Sn(tI2)]

1

2

3

4

5

6

133.5

137.9

139.6

0.0

0.0

0.0

137.9

133.5

139.6

0.0

0.0

0.0

139.6

139.6

196.2

0.0

0.0

0.0

0.0

0.0

0.0

33.3

0.0

0.0

0.0

0.0

0.0

0.0

33.3

0.0

0.0

0.0

0.0

0.0

0.0

57.7
Elastic constants [Sn]

1

2

3

4

5

6

215.7

61.7

69.9

0.0

0.0

0.0

61.7

215.7

69.9

0.0

0.0

0.0

69.9

69.9

265.2

0.0

0.0

0.0

0.0

0.0

0.0

0.9

0.0

0.0

0.0

0.0

0.0

0.0

0.9

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Sm]

1

2

3

4

5

6

193.5

141.4

127.9

2.3

0.0

0.0

141.4

193.5

127.9

0.0

0.0

0.0

127.9

127.9

191.5

0.0

0.0

0.0

2.3

0.0

0.0

17.5

0.0

0.0

0.0

0.0

0.0

0.0

17.5

2.3

0.0

0.0

0.0

0.0

2.3

26.2
Elastic constants [La]

1

2

3

4

5

6

192.0

142.1

131.0

0.0

0.0

0.0

142.1

192.0

131.0

0.0

0.0

0.0

131.0

131.0

193.4

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

25.1
Elastic constants [diamond]

1

2

3

4

5

6

52.1

61.9

61.9

0.0

0.0

0.0

61.9

52.1

61.9

0.0

0.0

0.0

61.9

61.9

52.1

0.0

0.0

0.0

0.0

0.0

0.0

42.7

0.0

0.0

0.0

0.0

0.0

0.0

42.7

0.0

0.0

0.0

0.0

0.0

0.0

42.7
Elastic constants [sc]

1

2

3

4

5

6

218.4

43.9

43.9

0.0

0.0

0.0

43.9

218.4

43.9

0.0

0.0

0.0

43.9

43.9

218.4

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

169.6

149.5

149.5

0.0

0.0

0.0

149.5

169.6

149.5

0.0

0.0

0.0

149.5

149.5

169.6

0.0

0.0

0.0

0.0

0.0

0.0

26.5

0.0

0.0

0.0

0.0

0.0

0.0

26.5

0.0

0.0

0.0

0.0

0.0

0.0

26.5
Elastic constants [bcc]

1

2

3

4

5

6

134.4

146.8

146.8

0.0

0.0

0.0

146.8

134.4

146.8

0.0

0.0

0.0

146.8

146.8

134.4

0.0

0.0

0.0

0.0

0.0

0.0

53.3

0.0

0.0

0.0

0.0

0.0

0.0

53.3

0.0

0.0

0.0

0.0

0.0

0.0

53.3
Elastic constants [hcp]

1

2

3

4

5

6

196.4

140.1

122.4

0.0

0.0

0.0

140.1

196.4

122.4

0.0

0.0

0.0

122.4

122.4

190.3

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

17.7

0.0

0.0

0.0

0.0

0.0

0.0

28.3